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KEYORGANICS-ZINC04073711

 MMsINC code: MMs02121234
Type: Neutral
Formula: C18H21Cl2NO
SMILES:   Clc1ccc(cc1)C(O)(CNC(C)(C)C)c1ccc(Cl)cc1
InChI:   InChI=1/C18H21Cl2NO/c1-17(2,3)21-12-18(22,13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-11,21-22H,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.278 g/mol  logS: -5.14095  SlogP: 4.9289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219355  Sterimol/B1: 3.01198  Sterimol/B2: 3.13925  Sterimol/B3: 4.7162
  Sterimol/B4: 9.64451  Sterimol/L: 14.1831 
 
 Surface and Volume Properties
  Accessible surface: 572.051  Positive charged surface: 257.284  Negative charged surface: 314.767  Volume: 320.5
  Hydrophobic surface: 487.855  Hydrophilic surface: 84.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02121235
KEYORGANICS-ZINC04073711