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IBS-ZINC04664779

 MMsINC code: MMs01888165
Type: Neutral
Formula: C17H16O4
SMILES:   OC(=O)C(Cc1ccccc1)(CC(O)=O)c1ccccc1
InChI:   InChI=1/C17H16O4/c18-15(19)12-17(16(20)21,14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,19)(H,20,21)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.311 g/mol  logS: -2.872  SlogP: 2.72637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166012  Sterimol/B1: 3.94799  Sterimol/B2: 4.10844  Sterimol/B3: 4.6023
  Sterimol/B4: 5.66143  Sterimol/L: 14.2414 
 
 Surface and Volume Properties
  Accessible surface: 485.473  Positive charged surface: 265.028  Negative charged surface: 220.445  Volume: 268.125
  Hydrophobic surface: 349.973  Hydrophilic surface: 135.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01888166
IBS-ZINC04664779