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CHEMDIV-ZINC03063328

MMsINC code: MMs00909376

Type: Neutral
Formula: C15H14O3
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C15H14O3/c1-11(15(16)17)18-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,16,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.3403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.274 g/mol  logS: -4.18469  SlogP: 3.2055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299625  Sterimol/B1: 2.20958  Sterimol/B2: 3.15634  Sterimol/B3: 4.01042
  Sterimol/B4: 5.17556  Sterimol/L: 16.0583 
 
 Surface and Volume Properties
  Accessible surface: 471.167  Positive charged surface: 246.279  Negative charged surface: 213.425  Volume: 238.625
  Hydrophobic surface: 349.51  Hydrophilic surface: 121.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00909377
CHEMDIV-ZINC03063328