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CHEMDIV-ZINC04034373

 MMsINC code: MMs00923169
Type: Neutral
Formula: C13H13NO4
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)

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Potential Energy
Epot(MMFF94)=52.3269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.25 g/mol  logS: -2.51866  SlogP: 1.4952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366863  Sterimol/B1: 2.08519  Sterimol/B2: 3.07644  Sterimol/B3: 3.46908
  Sterimol/B4: 7.34418  Sterimol/L: 14.0505 
 
 Surface and Volume Properties
  Accessible surface: 453.436  Positive charged surface: 271.881  Negative charged surface: 181.555  Volume: 226.5
  Hydrophobic surface: 289.303  Hydrophilic surface: 164.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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


MMs00923170
CHEMDIV-ZINC04034373