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PUBCHEM-ZINC05765828

MMsINC code: MMs03379242

Type: Neutral
Formula: C20H30O2
SMILES:   OC1C=2C(CCC(C=2)(C=C)C)C2(C(C1)C(C)(C)C(=O)CC2)C
InChI:   InChI=1/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-16,21H,1,7-11H2,2-5H3/t14-,15+,16-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.72873  SlogP: 4.2913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168297  Sterimol/B1: 2.50706  Sterimol/B2: 4.45714  Sterimol/B3: 4.85535
  Sterimol/B4: 5.02975  Sterimol/L: 14.3779 
 
 Surface and Volume Properties
  Accessible surface: 508.295  Positive charged surface: 339.121  Negative charged surface: 169.175  Volume: 319.25
  Hydrophobic surface: 331.766  Hydrophilic surface: 176.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.