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CHEMBRIDGE-ZINC00437616

 MMsINC code: MMs00614933
Type: Ionized
Formula: C19H10NO5-
SMILES:   Oc1cc(N2C(=O)c3c4c(cccc4ccc3)C2=O)ccc1C(=O)[O-]
InChI:   InChI=1/C19H11NO5/c21-15-9-11(7-8-12(15)19(24)25)20-17(22)13-5-1-3-10-4-2-6-14(16(10)13)18(20)23/h1-9,21H,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5236 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: 0.0150158  Sterimol/B1: 2.391  Sterimol/B2: 2.48481  Sterimol/B3: 2.99786
  Sterimol/B4: 7.25629  Sterimol/L: 15.757 
 
 Surface and Volume Properties
  Accessible surface: 511.359  Positive charged surface: 232.492  Negative charged surface: 268.334  Volume: 286
  Hydrophobic surface: 340.418  Hydrophilic surface: 170.941
 
 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:


MMs00614932
CHEMBRIDGE-ZINC00437616