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CHEMDIV-ZINC04034373

 MMsINC code: MMs00923170
Type: Ionized
Formula: C13H12NO4-
SMILES:   O(CC(=O)[O-])C1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C13H13NO4/c1-2-14-10-6-4-3-5-9(10)11(7-12(14)15)18-8-13(16)17/h3-7H,2,8H2,1H3,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=49.9795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.242 g/mol  logS: -2.77911  SlogP: 0.1605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519321  Sterimol/B1: 2.40008  Sterimol/B2: 3.49723  Sterimol/B3: 3.56329
  Sterimol/B4: 6.94214  Sterimol/L: 13.5153 
 
 Surface and Volume Properties
  Accessible surface: 448.743  Positive charged surface: 246.369  Negative charged surface: 202.374  Volume: 226.375
  Hydrophobic surface: 292.942  Hydrophilic surface: 155.801
 
 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:


MMs00923169
CHEMDIV-ZINC04034373