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PUBCHEM-ZINC06495102

 MMsINC code: MMs03767735
Type: Neutral
Formula: C21H30O3
SMILES:   Oc1c(CC2(C3CCC=C(C)C3(CCC2C)C)C)c(O)ccc1O
InChI:   InChI=1/C21H30O3/c1-13-6-5-7-18-20(13,3)11-10-14(2)21(18,4)12-15-16(22)8-9-17(23)19(15)24/h6,8-9,14,18,22-24H,5,7,10-12H2,1-4H3/t14-,18+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -6.11936  SlogP: 5.14467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.399597  Sterimol/B1: 2.24768  Sterimol/B2: 4.14118  Sterimol/B3: 4.34852
  Sterimol/B4: 8.3145  Sterimol/L: 12.6595 
 
 Surface and Volume Properties
  Accessible surface: 504.006  Positive charged surface: 345.011  Negative charged surface: 158.995  Volume: 332.5
  Hydrophobic surface: 364.411  Hydrophilic surface: 139.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.