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IFLAB-ZINC04280003

 MMsINC code: MMs02035891
Type: Neutral
Formula: C14H19ClN2O5
SMILES:   Clc1cc(NC(=O)CC(NCCOCCO)C(O)=O)ccc1
InChI:   InChI=1/C14H19ClN2O5/c15-10-2-1-3-11(8-10)17-13(19)9-12(14(20)21)16-4-6-22-7-5-18/h1-3,8,12,16,18H,4-7,9H2,(H,17,19)(H,20,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=76.4847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.768 g/mol  logS: -1.90606  SlogP: 0.7203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102872  Sterimol/B1: 2.54492  Sterimol/B2: 3.4382  Sterimol/B3: 5.44445
  Sterimol/B4: 7.47791  Sterimol/L: 16.9757 
 
 Surface and Volume Properties
  Accessible surface: 603.916  Positive charged surface: 393.42  Negative charged surface: 210.496  Volume: 293.75
  Hydrophobic surface: 425.703  Hydrophilic surface: 178.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.