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PUBCHEM-ZINC06030274

 MMsINC code: MMs03502750
Type: Neutral
Formula: C21H34O4
SMILES:   OC12C3C(CC(O)C1(C)C(CC2)C(O)C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C21H34O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)17(16)11-18(24)20(15,21)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)=141.694 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: 0.114153  Sterimol/B1: 3.74012  Sterimol/B2: 3.98052  Sterimol/B3: 4.39557
  Sterimol/B4: 5.05932  Sterimol/L: 16.3973 
 
 Surface and Volume Properties
  Accessible surface: 537.472  Positive charged surface: 396.329  Negative charged surface: 141.143  Volume: 347.75
  Hydrophobic surface: 347.015  Hydrophilic surface: 190.457
 
 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.