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COMGENEX-ZINC06766815

 MMsINC code: MMs01202297
Type: Neutral
Formula: C17H13Cl2NO2
SMILES:   Clc1ccc(cc1)C(CC(O)=O)c1c2cc(Cl)ccc2[nH]c1
InChI:   InChI=1/C17H13Cl2NO2/c18-11-3-1-10(2-4-11)13(8-17(21)22)15-9-20-16-6-5-12(19)7-14(15)16/h1-7,9,13,20H,8H2,(H,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.202 g/mol  logS: -4.69861  SlogP: 5.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2691  Sterimol/B1: 3.50365  Sterimol/B2: 3.84519  Sterimol/B3: 5.86738
  Sterimol/B4: 6.77216  Sterimol/L: 14.4511 
 
 Surface and Volume Properties
  Accessible surface: 535.594  Positive charged surface: 233.767  Negative charged surface: 299.594  Volume: 291.875
  Hydrophobic surface: 416.715  Hydrophilic surface: 118.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01202298
COMGENEX-ZINC06766815