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CHEMBRIDGE-ZINC04985206

 MMsINC code: MMs00819466
Type: Ionized
Formula: C19H10NO5-
SMILES:   Oc1ccccc1N1C(=O)c2c3c(cccc3c(cc2)C(=O)[O-])C1=O
InChI:   InChI=1/C19H11NO5/c21-15-7-2-1-6-14(15)20-17(22)12-5-3-4-10-11(19(24)25)8-9-13(16(10)12)18(20)23/h1-9,21H,(H,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.291 g/mol  logS: -5.50437  SlogP: 1.7095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205274  Sterimol/B1: 2.16663  Sterimol/B2: 3.5643  Sterimol/B3: 4.01753
  Sterimol/B4: 5.80637  Sterimol/L: 15.8116 
 
 Surface and Volume Properties
  Accessible surface: 503.551  Positive charged surface: 225.597  Negative charged surface: 267.574  Volume: 285
  Hydrophobic surface: 344.197  Hydrophilic surface: 159.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00819465
CHEMBRIDGE-ZINC04985206