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OAKWOOD-ZINC02535563

 MMsINC code: MMs02545098
Type: Ionized
Formula: C13H13N2O3-
SMILES:   O(Cn1nc(cc1)C(=O)[O-])c1ccc(cc1C)C
InChI:   InChI=1/C13H14N2O3/c1-9-3-4-12(10(2)7-9)18-8-15-6-5-11(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.258 g/mol  logS: -2.28231  SlogP: 1.16634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111941  Sterimol/B1: 2.40342  Sterimol/B2: 2.52076  Sterimol/B3: 3.36402
  Sterimol/B4: 5.36944  Sterimol/L: 16.1462 
 
 Surface and Volume Properties
  Accessible surface: 478.571  Positive charged surface: 251.247  Negative charged surface: 227.324  Volume: 234.625
  Hydrophobic surface: 338.127  Hydrophilic surface: 140.444
 
 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:


MMs02545097
OAKWOOD-ZINC02535563