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IFLAB-ZINC04279990

 MMsINC code: MMs02035876
Type: Neutral
Formula: C12H15ClN2O4
SMILES:   Clc1cc(NC(=O)CC(NCCO)C(O)=O)ccc1
InChI:   InChI=1/C12H15ClN2O4/c13-8-2-1-3-9(6-8)15-11(17)7-10(12(18)19)14-4-5-16/h1-3,6,10,14,16H,4-5,7H2,(H,15,17)(H,18,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=61.8381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.715 g/mol  logS: -1.76342  SlogP: 0.7037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376471  Sterimol/B1: 2.9165  Sterimol/B2: 2.98308  Sterimol/B3: 3.6629
  Sterimol/B4: 6.64861  Sterimol/L: 14.6446 
 
 Surface and Volume Properties
  Accessible surface: 509.67  Positive charged surface: 307.898  Negative charged surface: 201.773  Volume: 251.625
  Hydrophobic surface: 335.161  Hydrophilic surface: 174.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.