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CHEMDIV-ZINC03894454

 MMsINC code: MMs00917314
Type: Neutral
Formula: C20H32O3
SMILES:   OC1CC2(C(CC(=O)C=C2C)C(CCC(O)(C=C)C)(C)C1C)C
InChI:   InChI=1/C20H32O3/c1-7-18(4,23)8-9-19(5)14(3)16(22)12-20(6)13(2)10-15(21)11-17(19)20/h7,10,14,16-17,22-23H,1,8-9,11-12H2,2-6H3/t14-,16+,17+,18+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -3.3045  SlogP: 3.6522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178689  Sterimol/B1: 2.39985  Sterimol/B2: 3.00746  Sterimol/B3: 5.39926
  Sterimol/B4: 7.47748  Sterimol/L: 15.4189 
 
 Surface and Volume Properties
  Accessible surface: 536.576  Positive charged surface: 339.296  Negative charged surface: 197.279  Volume: 337.25
  Hydrophobic surface: 332.901  Hydrophilic surface: 203.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.