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ENAMINE-ZINC04398335

 MMsINC code: MMs01539201
Type: Neutral
Formula: C15H15NO4
SMILES:   OC=1CC(CC(=O)C=1\C=N/CC(O)=O)c1ccccc1
InChI:   InChI=1/C15H15NO4/c17-13-6-11(10-4-2-1-3-5-10)7-14(18)12(13)8-16-9-15(19)20/h1-5,8,11,17H,6-7,9H2,(H,19,20)/b16-8+/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=3.10483e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -1.85115  SlogP: 2.1006  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0643731  Sterimol/B1: 3.16719  Sterimol/B2: 3.26522  Sterimol/B3: 3.34597
  Sterimol/B4: 4.59578  Sterimol/L: 16.9941 
 
 Surface and Volume Properties
  Accessible surface: 504.469  Positive charged surface: 301.741  Negative charged surface: 202.727  Volume: 255.375
  Hydrophobic surface: 317.836  Hydrophilic surface: 186.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01539202
ENAMINE-ZINC04398335