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CHEMDIV-ZINC02493940

 MMsINC code: MMs00881499
Type: Neutral
Formula: C14H15NO4
SMILES:   O(CCCC(O)=O)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C14H15NO4/c1-15-11-6-3-2-5-10(11)12(9-13(15)16)19-8-4-7-14(17)18/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=42.1295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.277 g/mol  logS: -2.27514  SlogP: 1.8853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132256  Sterimol/B1: 2.37682  Sterimol/B2: 2.51326  Sterimol/B3: 3.04429
  Sterimol/B4: 7.37633  Sterimol/L: 15.4847 
 
 Surface and Volume Properties
  Accessible surface: 491.314  Positive charged surface: 321.696  Negative charged surface: 169.618  Volume: 244.25
  Hydrophobic surface: 347.02  Hydrophilic surface: 144.294
 
 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


MMs00881500
CHEMDIV-ZINC02493940