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PUBCHEM-ZINC05683408

 MMsINC code: MMs03346522
Type: Neutral
Formula: C17H16O4
SMILES:   OC(=O)C(C(Cc1ccccc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C17H16O4/c18-16(19)14(11-12-7-3-1-4-8-12)15(17(20)21)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H,18,19)(H,20,21)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.311 g/mol  logS: -2.872  SlogP: 2.79827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159751  Sterimol/B1: 3.30272  Sterimol/B2: 3.41092  Sterimol/B3: 3.94713
  Sterimol/B4: 6.51747  Sterimol/L: 12.8786 
 
 Surface and Volume Properties
  Accessible surface: 500.914  Positive charged surface: 275.491  Negative charged surface: 225.423  Volume: 272.375
  Hydrophobic surface: 354.939  Hydrophilic surface: 145.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03346523
PUBCHEM-ZINC05683408