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ENAMINE-ZINC03269239

 MMsINC code: MMs01341461
Type: Neutral
Formula: C14H17ClN2O2
SMILES:   Clc1ccc(NNC2=CC(CCC2)C)cc1C(O)=O
InChI:   InChI=1/C14H17ClN2O2/c1-9-3-2-4-10(7-9)16-17-11-5-6-13(15)12(8-11)14(18)19/h5-9,16-17H,2-4H2,1H3,(H,18,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=67.7027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.755 g/mol  logS: -3.11701  SlogP: 3.6586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229386  Sterimol/B1: 2.22656  Sterimol/B2: 2.51931  Sterimol/B3: 3.44035
  Sterimol/B4: 6.92295  Sterimol/L: 15.2701 
 
 Surface and Volume Properties
  Accessible surface: 511.018  Positive charged surface: 301.285  Negative charged surface: 209.733  Volume: 261.125
  Hydrophobic surface: 374.417  Hydrophilic surface: 136.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01341462
ENAMINE-ZINC03269239