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PUBCHEM-ZINC06201049

 MMsINC code: MMs03608558
Type: Neutral
Formula: C21H34O4
SMILES:   OC1(CCC2C3C(C4(C(CC(O)CC4)=CC3)C)C(O)CC12C)C(O)C
InChI:   InChI=1/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h4,12,14-18,22-25H,5-11H2,1-3H3/t12-,14-,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)=178.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.499 g/mol  logS: -2.08329  SlogP: 2.3928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126571  Sterimol/B1: 3.08333  Sterimol/B2: 3.26796  Sterimol/B3: 4.43228
  Sterimol/B4: 6.36102  Sterimol/L: 14.9572 
 
 Surface and Volume Properties
  Accessible surface: 530.06  Positive charged surface: 395.087  Negative charged surface: 134.973  Volume: 345.375
  Hydrophobic surface: 340.053  Hydrophilic surface: 190.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.