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PUBCHEM-ZINC06186370

 MMsINC code: MMs03587462
Type: Neutral
Formula: C20H30O3
SMILES:   O(C(=O)C)C1CC2=CC3C4CCC(O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C20H30O3/c1-12(21)23-14-6-8-19(2)13(10-14)11-15-16-4-5-18(22)20(16,3)9-7-17(15)19/h11,14-18,22H,4-10H2,1-3H3/t14-,15+,16-,17-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -3.71958  SlogP: 3.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125278  Sterimol/B1: 2.68589  Sterimol/B2: 3.31671  Sterimol/B3: 4.72421
  Sterimol/B4: 5.52866  Sterimol/L: 16.4244 
 
 Surface and Volume Properties
  Accessible surface: 536.89  Positive charged surface: 400.347  Negative charged surface: 136.544  Volume: 322.25
  Hydrophobic surface: 425.011  Hydrophilic surface: 111.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.