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ENAMINE-ZINC03533577

 MMsINC code: MMs01495032
Type: Neutral
Formula: C13H12ClNO3
SMILES:   Clc1ccc(cc1OC(=O)c1c(noc1C)C)C
InChI:   InChI=1/C13H12ClNO3/c1-7-4-5-10(14)11(6-7)17-13(16)12-8(2)15-18-9(12)3/h4-6H,1-3H3

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Potential Energy
Epot(MMFF94)=70.8889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.696 g/mol  logS: -3.98028  SlogP: 3.47246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283671  Sterimol/B1: 2.55402  Sterimol/B2: 3.20008  Sterimol/B3: 3.58065
  Sterimol/B4: 6.56218  Sterimol/L: 12.9784 
 
 Surface and Volume Properties
  Accessible surface: 465.501  Positive charged surface: 219.585  Negative charged surface: 245.916  Volume: 238.875
  Hydrophobic surface: 409.096  Hydrophilic surface: 56.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.