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PUBCHEM-ZINC03157905

MMsINC code: MMs03002789

Type: Ionized
Formula: C15H12NO3-
SMILES:   O=C(Nc1ccccc1C(=O)[O-])c1ccccc1C
InChI:   InChI=1/C15H13NO3/c1-10-6-2-3-7-11(10)14(17)16-13-9-5-4-8-12(13)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.3439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.265 g/mol  logS: -4.05864  SlogP: 1.61082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523485  Sterimol/B1: 2.21142  Sterimol/B2: 2.29349  Sterimol/B3: 3.74564
  Sterimol/B4: 7.10339  Sterimol/L: 14.0723 
 
 Surface and Volume Properties
  Accessible surface: 464.704  Positive charged surface: 237.97  Negative charged surface: 226.734  Volume: 243.25
  Hydrophobic surface: 369.262  Hydrophilic surface: 95.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs03002788
PUBCHEM-ZINC03157905