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CHEMBLOCK-ZINC01445435

 MMsINC code: MMs00527994
Type: Ionized
Formula: C25H14NO4-
SMILES:   O=C1N(c2ccccc2C(=O)[O-])C(=O)c2c1c(c1c(c2)cccc1)-c1ccccc1
InChI:   InChI=1/C25H15NO4/c27-23-19-14-16-10-4-5-11-17(16)21(15-8-2-1-3-9-15)22(19)24(28)26(23)20-13-7-6-12-18(20)25(29)30/h1-14H,(H,29,30)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.39 g/mol  logS: -8.2927  SlogP: 3.6709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785071  Sterimol/B1: 2.52708  Sterimol/B2: 3.58265  Sterimol/B3: 3.94095
  Sterimol/B4: 10.0602  Sterimol/L: 16.0733 
 
 Surface and Volume Properties
  Accessible surface: 615.467  Positive charged surface: 294.176  Negative charged surface: 311.551  Volume: 360.5
  Hydrophobic surface: 497.67  Hydrophilic surface: 117.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00527993
CHEMBLOCK-ZINC01445435