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PUBCHEM-ZINC05228630

 MMsINC code: MMs03225876
Type: Neutral
Formula: C21H30O2
SMILES:   O=C1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1CC=CCC12C
InChI:   InChI=1/C21H30O2/c1-13(22)16-9-10-17-15-8-7-14-6-4-5-11-20(14,2)19(15)18(23)12-21(16,17)3/h4-5,14-17,19H,6-12H2,1-3H3/t14-,15-,16+,17+,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -4.93382  SlogP: 4.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145127  Sterimol/B1: 2.41295  Sterimol/B2: 3.1457  Sterimol/B3: 5.04699
  Sterimol/B4: 5.56066  Sterimol/L: 14.6985 
 
 Surface and Volume Properties
  Accessible surface: 514.281  Positive charged surface: 358.187  Negative charged surface: 156.094  Volume: 323.875
  Hydrophobic surface: 415.052  Hydrophilic surface: 99.229
 
 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: no related molecules available.