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PUBCHEM-ZINC05275600

MMsINC code: MMs03229981

Type: Neutral
Formula: C20H30O2
SMILES:   O=C1C2(C(CC1C=O)C1C(CC2)C2(C(CC1)CCCC2)C)C
InChI:   InChI=1/C20H30O2/c1-19-9-4-3-5-14(19)6-7-15-16(19)8-10-20(2)17(15)11-13(12-21)18(20)22/h12-17H,3-11H2,1-2H3/t13-,14+,15+,16-,17+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -6.42528  SlogP: 4.4133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152628  Sterimol/B1: 2.50639  Sterimol/B2: 2.75872  Sterimol/B3: 4.77748
  Sterimol/B4: 6.06169  Sterimol/L: 14.6772 
 
 Surface and Volume Properties
  Accessible surface: 497.803  Positive charged surface: 351.266  Negative charged surface: 146.537  Volume: 312.75
  Hydrophobic surface: 378.726  Hydrophilic surface: 119.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03229984
PUBCHEM-ZINC05275600


MMs03229982
PUBCHEM-ZINC05275600


MMs03229983
PUBCHEM-ZINC05275600


MMs03229985
PUBCHEM-ZINC05275600