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NCID-ZINC04806169

 MMsINC code: MMs02409088
Type: Neutral
Formula: C21H32O2
SMILES:   OC1CC2=CCC3C4CC\C(=C/CO)\C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H32O2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22)5-3-15-13-16(23)7-10-21(15,19)2/h3,9,16-19,22-23H,4-8,10-13H2,1-2H3/b14-9+/t16-,17+,18-,19-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -5.37314  SlogP: 4.2288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133694  Sterimol/B1: 2.14535  Sterimol/B2: 3.44833  Sterimol/B3: 4.94948
  Sterimol/B4: 6.13088  Sterimol/L: 15.9442 
 
 Surface and Volume Properties
  Accessible surface: 536.912  Positive charged surface: 410.513  Negative charged surface: 126.399  Volume: 332.625
  Hydrophobic surface: 383.265  Hydrophilic surface: 153.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.