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PUBCHEM-ZINC04096788

 MMsINC code: MMs03090104
Type: Neutral
Formula: C21H34O4
SMILES:   OC1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(O)CO)C
InChI:   InChI=1/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,18-19,22-23,25H,3-11H2,1-2H3/t12-,13-,14+,15-,16-,18-,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.499 g/mol  logS: -3.70264  SlogP: 2.5384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195653  Sterimol/B1: 1.969  Sterimol/B2: 4.09022  Sterimol/B3: 4.59349
  Sterimol/B4: 7.01223  Sterimol/L: 15.0455 
 
 Surface and Volume Properties
  Accessible surface: 537.581  Positive charged surface: 399.239  Negative charged surface: 138.342  Volume: 346.875
  Hydrophobic surface: 353.302  Hydrophilic surface: 184.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.