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MAYBRIDGE-ZINC02548387

 MMsINC code: MMs02159628
Type: Neutral
Formula: C13H12O3
SMILES:   o1c(cc(C(O)=O)c1C)-c1ccc(cc1)C
InChI:   InChI=1/C13H12O3/c1-8-3-5-10(6-4-8)12-7-11(13(14)15)9(2)16-12/h3-7H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.236 g/mol  logS: -4.13542  SlogP: 3.26164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00910526  Sterimol/B1: 2.10288  Sterimol/B2: 2.51223  Sterimol/B3: 4.25925
  Sterimol/B4: 4.38341  Sterimol/L: 13.9793 
 
 Surface and Volume Properties
  Accessible surface: 440.332  Positive charged surface: 245.506  Negative charged surface: 194.826  Volume: 211.375
  Hydrophobic surface: 343.594  Hydrophilic surface: 96.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02159629
MAYBRIDGE-ZINC02548387