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CHEMDIV-ZINC04920619

MMsINC code: MMs00967608

Type: Ionized
Formula: C18H13Cl2N2O3-
SMILES:   Clc1cc(ccc1NC(=O)Cc1c2cc(Cl)ccc2[nH]c1C(=O)[O-])C
InChI:   InChI=1/C18H14Cl2N2O3/c1-9-2-4-15(13(20)6-9)21-16(23)8-12-11-7-10(19)3-5-14(11)22-17(12)18(24)25/h2-7,22H,8H2,1H3,(H,21,23)(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.219 g/mol  logS: -6.03151  SlogP: 3.32779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809859  Sterimol/B1: 2.68383  Sterimol/B2: 4.66978  Sterimol/B3: 5.02429
  Sterimol/B4: 6.35517  Sterimol/L: 16.5009 
 
 Surface and Volume Properties
  Accessible surface: 578.573  Positive charged surface: 254.863  Negative charged surface: 318.843  Volume: 318.625
  Hydrophobic surface: 464.736  Hydrophilic surface: 113.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs00967607
CHEMDIV-ZINC04920619