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KEYORGANICS-ZINC01390936

 MMsINC code: MMs02099585
Type: Ionized
Formula: C15H10NO4-
SMILES:   O1c2c(cc(cc2)C)C(=O)c2cc(C(=O)[O-])c(nc12)C
InChI:   InChI=1/C15H11NO4/c1-7-3-4-12-10(5-7)13(17)11-6-9(15(18)19)8(2)16-14(11)20-12/h3-6H,1-2H3,(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.248 g/mol  logS: -4.07692  SlogP: 1.39864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00921317  Sterimol/B1: 2.34876  Sterimol/B2: 2.52312  Sterimol/B3: 3.93794
  Sterimol/B4: 4.99746  Sterimol/L: 14.9659 
 
 Surface and Volume Properties
  Accessible surface: 467.389  Positive charged surface: 242.399  Negative charged surface: 224.991  Volume: 235.625
  Hydrophobic surface: 325.845  Hydrophilic surface: 141.544
 
 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:


MMs02099584
KEYORGANICS-ZINC01390936