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PUBCHEM-ZINC03752525

 MMsINC code: MMs03070273
Type: Neutral
Formula: C17H13Cl2NO2
SMILES:   Clc1cc(Cl)ccc1-c1[nH]c2c(cc(cc2)C)c1CC(O)=O
InChI:   InChI=1/C17H13Cl2NO2/c1-9-2-5-15-12(6-9)13(8-16(21)22)17(20-15)11-4-3-10(18)7-14(11)19/h2-7,20H,8H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.202 g/mol  logS: -6.04333  SlogP: 5.07719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981549  Sterimol/B1: 3.77141  Sterimol/B2: 4.56819  Sterimol/B3: 5.17767
  Sterimol/B4: 5.27397  Sterimol/L: 16.1629 
 
 Surface and Volume Properties
  Accessible surface: 544.797  Positive charged surface: 252.854  Negative charged surface: 289.407  Volume: 291.875
  Hydrophobic surface: 437.15  Hydrophilic surface: 107.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03070274
PUBCHEM-ZINC03752525