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CHEMDIV-ZINC00187955

 MMsINC code: MMs00836960
Type: Neutral
Formula: C12H17ClN2O2
SMILES:   Clc1cc(CN(C)C)c(OC(=O)N(C)C)cc1
InChI:   InChI=1/C12H17ClN2O2/c1-14(2)8-9-7-10(13)5-6-11(9)17-12(16)15(3)4/h5-7H,8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.733 g/mol  logS: -2.07201  SlogP: 2.7284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149159  Sterimol/B1: 2.69933  Sterimol/B2: 3.23356  Sterimol/B3: 4.10426
  Sterimol/B4: 7.48487  Sterimol/L: 12.841 
 
 Surface and Volume Properties
  Accessible surface: 479.374  Positive charged surface: 350.204  Negative charged surface: 129.169  Volume: 245.5
  Hydrophobic surface: 447.818  Hydrophilic surface: 31.556
 
 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


MMs00836961
CHEMDIV-ZINC00187955