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PUBCHEM-ZINC06060447

MMsINC code: MMs03518074

Type: Neutral
Formula: C18H13Cl2NO4
SMILES:   Clc1cc(Cl)cc(C(OCC2=CC(Oc3c2ccc(c3)C)=O)=O)c1N
InChI:   InChI=1/C18H13Cl2NO4/c1-9-2-3-12-10(5-16(22)25-15(12)4-9)8-24-18(23)13-6-11(19)7-14(20)17(13)21/h2-7H,8,21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.2351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.211 g/mol  logS: -6.62004  SlogP: 4.04342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00469519  Sterimol/B1: 2.42879  Sterimol/B2: 2.51048  Sterimol/B3: 3.60207
  Sterimol/B4: 6.51986  Sterimol/L: 18.2476 
 
 Surface and Volume Properties
  Accessible surface: 593.79  Positive charged surface: 260.575  Negative charged surface: 333.215  Volume: 316.25
  Hydrophobic surface: 452.897  Hydrophilic surface: 140.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.