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PUBCHEM-ZINC03752606

 MMsINC code: MMs03070329
Type: Ionized
Formula: C18H13NO4-2
SMILES:   O=C([O-])c1cc2c([nH]c(-c3ccc(cc3)C)c2CC(=O)[O-])cc1
InChI:   InChI=1/C18H15NO4/c1-10-2-4-11(5-3-10)17-14(9-16(20)21)13-8-12(18(22)23)6-7-15(13)19-17/h2-8,19H,9H2,1H3,(H,20,21)(H,22,23)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.305 g/mol  logS: -5.06505  SlogP: 0.79919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528141  Sterimol/B1: 3.17239  Sterimol/B2: 3.37568  Sterimol/B3: 4.11083
  Sterimol/B4: 5.85802  Sterimol/L: 16.5691 
 
 Surface and Volume Properties
  Accessible surface: 532.517  Positive charged surface: 246.798  Negative charged surface: 280.855  Volume: 285.125
  Hydrophobic surface: 348.265  Hydrophilic surface: 184.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs03070328
PUBCHEM-ZINC03752606