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PUBCHEM-ZINC05114294

 MMsINC code: MMs03202378
Type: Neutral
Formula: C15H19ClN2O2
SMILES:   Clc1ccc(OC(n2ccnc2)C(O)C(C)(C)C)cc1
InChI:   InChI=1/C15H19ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,13-14,19H,1-3H3/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=91.8118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.782 g/mol  logS: -3.07283  SlogP: 3.6166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244935  Sterimol/B1: 2.20635  Sterimol/B2: 3.20796  Sterimol/B3: 5.54368
  Sterimol/B4: 7.72693  Sterimol/L: 13.5088 
 
 Surface and Volume Properties
  Accessible surface: 508.649  Positive charged surface: 292.575  Negative charged surface: 216.074  Volume: 281.5
  Hydrophobic surface: 403.942  Hydrophilic surface: 104.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.