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NCID-ZINC05399165

 MMsINC code: MMs02459497
Type: Tautomer
Formula: C30H19Cl2NO5
SMILES:   Clc1cc(NC(=O)/C(/O)=C(/C(=O)c2ccccc2-c2ccccc2)\C2OC(=O)c3c2c
ccc3)ccc1Cl
InChI:   InChI=1/C30H19Cl2NO5/c31-23-15-14-18(16-24(23)32)33-29(36)27(35)25(28-21-12-6-7-13-22(21)30(37)38-28)26(34)20-11-5-4-10-19(20)17-8-2-1-3-9-17/h1-16,28,35H,(H,33,36)/b27-25-/t28-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.39 g/mol  logS: -10.0691  SlogP: 7.3011  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.298369  Sterimol/B1: 2.40833  Sterimol/B2: 2.69335  Sterimol/B3: 8.18069
  Sterimol/B4: 8.75154  Sterimol/L: 17.5278 
 
 Surface and Volume Properties
  Accessible surface: 773.438  Positive charged surface: 355.876  Negative charged surface: 415.159  Volume: 473
  Hydrophobic surface: 659.273  Hydrophilic surface: 114.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02459494
NCID-ZINC05399165