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ENAMINE-ZINC03317831

 MMsINC code: MMs01368165
Type: Neutral
Formula: C14H14ClNO3
SMILES:   Clc1ccc(cc1)CC(OCc1c(noc1C)C)=O
InChI:   InChI=1/C14H14ClNO3/c1-9-13(10(2)19-16-9)8-18-14(17)7-11-3-5-12(15)6-4-11/h3-6H,7-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=50.7222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.723 g/mol  logS: -3.6034  SlogP: 3.49711  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0459366  Sterimol/B1: 2.06787  Sterimol/B2: 3.11885  Sterimol/B3: 3.37321
  Sterimol/B4: 7.16349  Sterimol/L: 16.1426 
 
 Surface and Volume Properties
  Accessible surface: 519.419  Positive charged surface: 265.164  Negative charged surface: 254.255  Volume: 256.75
  Hydrophobic surface: 459.095  Hydrophilic surface: 60.324
 
 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.