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APOLLO-ZINC00160228

 MMsINC code: MMs00045743
Type: Neutral
Formula: C12H16O3
SMILES:   Oc1c(CCC)c(O)ccc1C(=O)CC
InChI:   InChI=1/C12H16O3/c1-3-5-8-11(14)7-6-9(12(8)15)10(13)4-2/h6-7,14-15H,3-5H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.36593  SlogP: 2.64297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443756  Sterimol/B1: 2.30968  Sterimol/B2: 2.49737  Sterimol/B3: 3.17311
  Sterimol/B4: 6.15936  Sterimol/L: 13.9618 
 
 Surface and Volume Properties
  Accessible surface: 429.547  Positive charged surface: 291.363  Negative charged surface: 138.184  Volume: 212.125
  Hydrophobic surface: 286.057  Hydrophilic surface: 143.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.