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PUBCHEM-ZINC01997384

 MMsINC code: MMs02840054
Type: Neutral
Formula: C12H19ClN2O2
SMILES:   Clc1cc(N)cc(OC)c1OCCCN(C)C
InChI:   InChI=1/C12H19ClN2O2/c1-15(2)5-4-6-17-12-10(13)7-9(14)8-11(12)16-3/h7-8H,4-6,14H2,1-3H3

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Potential Energy
Epot(MMFF94)=65.7305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.749 g/mol  logS: -2.04047  SlogP: 2.2613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429319  Sterimol/B1: 2.47521  Sterimol/B2: 3.84757  Sterimol/B3: 4.30013
  Sterimol/B4: 6.26408  Sterimol/L: 15.5213 
 
 Surface and Volume Properties
  Accessible surface: 508.347  Positive charged surface: 395.112  Negative charged surface: 113.235  Volume: 251.75
  Hydrophobic surface: 433.544  Hydrophilic surface: 74.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02840055
PUBCHEM-ZINC01997384