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PUBCHEM-ZINC03746314

 MMsINC code: MMs03068371
Type: Neutral
Formula: C17H13Cl2NO3
SMILES:   Clc1cc(ccc1Cl)-c1[nH]c2c(cc(OC)cc2)c1CC(O)=O
InChI:   InChI=1/C17H13Cl2NO3/c1-23-10-3-5-15-11(7-10)12(8-16(21)22)17(20-15)9-2-4-13(18)14(19)6-9/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)=67.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.201 g/mol  logS: -5.61979  SlogP: 4.77737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649237  Sterimol/B1: 3.8317  Sterimol/B2: 4.17125  Sterimol/B3: 4.58456
  Sterimol/B4: 5.46357  Sterimol/L: 17.2786 
 
 Surface and Volume Properties
  Accessible surface: 560.862  Positive charged surface: 280.515  Negative charged surface: 276.274  Volume: 301.5
  Hydrophobic surface: 442.007  Hydrophilic surface: 118.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03068372
PUBCHEM-ZINC03746314