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ENAMINE-ZINC04580908

 MMsINC code: MMs01549027
Type: Neutral
Formula: C14H14ClNO4
SMILES:   Clc1cc(C(OCc2c(noc2C)C)=O)c(OC)cc1
InChI:   InChI=1/C14H14ClNO4/c1-8-12(9(2)20-16-8)7-19-14(17)11-6-10(15)4-5-13(11)18-3/h4-6H,7H2,1-3H3

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Potential Energy
Epot(MMFF94)=67.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.722 g/mol  logS: -3.59231  SlogP: 3.57684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17127  Sterimol/B1: 2.02729  Sterimol/B2: 4.68477  Sterimol/B3: 6.20846
  Sterimol/B4: 7.15394  Sterimol/L: 13.4475 
 
 Surface and Volume Properties
  Accessible surface: 527.297  Positive charged surface: 294.162  Negative charged surface: 233.135  Volume: 263.5
  Hydrophobic surface: 462.971  Hydrophilic surface: 64.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.