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CHEMBRIDGE-ZINC03681389

 MMsINC code: MMs00754154
Type: Ionized
Formula: C14H10NO3-
SMILES:   O=C(N)c1ccccc1-c1ccccc1C(=O)[O-]
InChI:   InChI=1/C14H11NO3/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H2,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.238 g/mol  logS: -4.29323  SlogP: 0.816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293491  Sterimol/B1: 2.40616  Sterimol/B2: 4.43826  Sterimol/B3: 4.55622
  Sterimol/B4: 6.62748  Sterimol/L: 12.2119 
 
 Surface and Volume Properties
  Accessible surface: 432.458  Positive charged surface: 211.305  Negative charged surface: 220.902  Volume: 221.875
  Hydrophobic surface: 288.833  Hydrophilic surface: 143.625
 
 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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Parent related molecule:


MMs00754153
CHEMBRIDGE-ZINC03681389