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MAYBRIDGE-ZINC04321915

 MMsINC code: MMs02165343
Type: Neutral
Formula: C10H12O3
SMILES:   OC(CC)(C(O)=O)c1ccccc1
InChI:   InChI=1/C10H12O3/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H,11,12)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.68072  SlogP: 1.6803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222916  Sterimol/B1: 2.64187  Sterimol/B2: 3.5183  Sterimol/B3: 4.12554
  Sterimol/B4: 5.04283  Sterimol/L: 11.0205 
 
 Surface and Volume Properties
  Accessible surface: 370.275  Positive charged surface: 215.358  Negative charged surface: 154.917  Volume: 175
  Hydrophobic surface: 242.16  Hydrophilic surface: 128.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02165344
MAYBRIDGE-ZINC04321915