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ENAMINE-ZINC03559442

 MMsINC code: MMs01508153
Type: Neutral
Formula: C12H12ClNO3
SMILES:   Clc1cc(N)c(cc1)C(OC1CCCC1=O)=O
InChI:   InChI=1/C12H12ClNO3/c13-7-4-5-8(9(14)6-7)12(16)17-11-3-1-2-10(11)15/h4-6,11H,1-3,14H2/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=59.1896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.685 g/mol  logS: -2.98743  SlogP: 2.2006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648998  Sterimol/B1: 2.55498  Sterimol/B2: 3.62828  Sterimol/B3: 3.76003
  Sterimol/B4: 6.08037  Sterimol/L: 14.3634 
 
 Surface and Volume Properties
  Accessible surface: 459.65  Positive charged surface: 255.133  Negative charged surface: 204.516  Volume: 223.625
  Hydrophobic surface: 347.403  Hydrophilic surface: 112.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.