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PUBCHEM-ZINC02547770

MMsINC code: MMs02899010

Type: Neutral
Formula: C13H12O3
SMILES:   OC(C(O)=O)(C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H12O3/c1-13(16,12(14)15)11-7-6-9-4-2-3-5-10(9)8-11/h2-8,16H,1H3,(H,14,15)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.236 g/mol  logS: -3.35683  SlogP: 2.4434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855751  Sterimol/B1: 2.46035  Sterimol/B2: 3.3145  Sterimol/B3: 4.68656
  Sterimol/B4: 5.03809  Sterimol/L: 12.4031 
 
 Surface and Volume Properties
  Accessible surface: 410.97  Positive charged surface: 213.687  Negative charged surface: 186.65  Volume: 207.5
  Hydrophobic surface: 277.789  Hydrophilic surface: 133.181
 
 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


MMs02899011
PUBCHEM-ZINC02547770