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PUBCHEM-ZINC03746372

 MMsINC code: MMs03068426
Type: Neutral
Formula: C18H15Cl2NO3
SMILES:   Clc1cc(ccc1Cl)-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O
InChI:   InChI=1/C18H15Cl2NO3/c1-2-24-11-4-6-16-12(8-11)13(9-17(22)23)18(21-16)10-3-5-14(19)15(20)7-10/h3-8,21H,2,9H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.228 g/mol  logS: -5.947  SlogP: 5.16747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509717  Sterimol/B1: 3.86268  Sterimol/B2: 4.18623  Sterimol/B3: 4.9593
  Sterimol/B4: 5.27585  Sterimol/L: 18.5954 
 
 Surface and Volume Properties
  Accessible surface: 592.962  Positive charged surface: 291.622  Negative charged surface: 297.791  Volume: 318
  Hydrophobic surface: 453.233  Hydrophilic surface: 139.729
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068427
PUBCHEM-ZINC03746372