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PUBCHEM-ZINC03634812

 MMsINC code: MMs03029117
Type: Neutral
Formula: C16H17Cl2NO
SMILES:   Clc1cc(ccc1)C(O)(C(CN)C)c1cc(Cl)ccc1
InChI:   InChI=1/C16H17Cl2NO/c1-11(10-19)16(20,12-4-2-6-14(17)8-12)13-5-3-7-15(18)9-13/h2-9,11,20H,10,19H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.224 g/mol  logS: -4.48728  SlogP: 4.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37187  Sterimol/B1: 2.6476  Sterimol/B2: 3.83444  Sterimol/B3: 5.16243
  Sterimol/B4: 7.6117  Sterimol/L: 11.4666 
 
 Surface and Volume Properties
  Accessible surface: 515.264  Positive charged surface: 248.882  Negative charged surface: 266.382  Volume: 285.125
  Hydrophobic surface: 417.086  Hydrophilic surface: 98.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03029118
PUBCHEM-ZINC03634812