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NCID-ZINC01659392

 MMsINC code: MMs02297007
Type: Neutral
Formula: C14H16ClNO2
SMILES:   Clc1ccccc1C1=NOC2CCCC(O)C12C
InChI:   InChI=1/C14H16ClNO2/c1-14-11(17)7-4-8-12(14)18-16-13(14)9-5-2-3-6-10(9)15/h2-3,5-6,11-12,17H,4,7-8H2,1H3/t11-,12+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=88.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.74 g/mol  logS: -3.31033  SlogP: 2.994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161041  Sterimol/B1: 2.23874  Sterimol/B2: 3.18734  Sterimol/B3: 5.73387
  Sterimol/B4: 5.74148  Sterimol/L: 12.9638 
 
 Surface and Volume Properties
  Accessible surface: 439.351  Positive charged surface: 251.486  Negative charged surface: 187.866  Volume: 245.375
  Hydrophobic surface: 362.768  Hydrophilic surface: 76.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.