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NCID-ZINC05103199

 MMsINC code: MMs02439631
Type: Neutral
Formula: C21H34O4
SMILES:   OC1CC2C3(C(CCC2(O)C=C1C(C)C)C(CCC3)(C(OC)=O)C)C
InChI:   InChI=1/C21H34O4/c1-13(2)14-12-21(24)10-7-16-19(3,17(21)11-15(14)22)8-6-9-20(16,4)18(23)25-5/h12-13,15-17,22,24H,6-11H2,1-5H3/t15-,16+,17-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.499 g/mol  logS: -4.13334  SlogP: 3.4602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166802  Sterimol/B1: 4.10021  Sterimol/B2: 4.19784  Sterimol/B3: 4.71771
  Sterimol/B4: 5.42772  Sterimol/L: 16.1596 
 
 Surface and Volume Properties
  Accessible surface: 574.377  Positive charged surface: 433.55  Negative charged surface: 140.827  Volume: 353.375
  Hydrophobic surface: 417.913  Hydrophilic surface: 156.464
 
 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.