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PUBCHEM-ZINC06067619

 MMsINC code: MMs03520567
Type: Neutral
Formula: C21H32O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC3)C(=C=C)C(O)CC1)C
InChI:   InChI=1/C21H32O2/c1-4-13-15-6-5-14-16-7-8-19(23)21(16,3)11-9-17(14)20(15,2)12-10-18(13)22/h14-19,22-23H,1,5-12H2,2-3H3/t14-,15-,16-,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)=123.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -4.83702  SlogP: 4.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113666  Sterimol/B1: 2.16476  Sterimol/B2: 3.83161  Sterimol/B3: 4.71446
  Sterimol/B4: 5.3484  Sterimol/L: 14.8416 
 
 Surface and Volume Properties
  Accessible surface: 530.385  Positive charged surface: 399.232  Negative charged surface: 131.153  Volume: 330.125
  Hydrophobic surface: 387.865  Hydrophilic surface: 142.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.