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COMGENEX-ZINC06774542

 MMsINC code: MMs01206591
Type: Neutral
Formula: C13H13N2O3-
SMILES:   O(C)c1ccc(-n2ncc(C(=O)[O-])c2CC)cc1
InChI:   InChI=1/C13H14N2O3/c1-3-12-11(13(16)17)8-14-15(12)9-4-6-10(18-2)7-5-9/h4-8H,3H2,1-2H3,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=57.1841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.258 g/mol  logS: -2.33418  SlogP: 0.80677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712521  Sterimol/B1: 2.39859  Sterimol/B2: 2.56681  Sterimol/B3: 4.33117
  Sterimol/B4: 6.40626  Sterimol/L: 14.9466 
 
 Surface and Volume Properties
  Accessible surface: 460.791  Positive charged surface: 291.498  Negative charged surface: 169.293  Volume: 233.125
  Hydrophobic surface: 334.704  Hydrophilic surface: 126.087
 
 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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Ions/Tautomers related molecules


MMs01206592
COMGENEX-ZINC06774542