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PEPTECH-ZINC02386917

 MMsINC code: MMs02616479
Type: Ionized
Formula: C24H18Cl2NO4-
SMILES:   Clc1cc(Cl)ccc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)[O-]
InChI:   InChI=1/C24H19Cl2NO4/c25-15-10-9-14(21(26)12-15)11-22(23(28)29)27-24(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,12,20,22H,11,13H2,(H,27,30)(H,28,29)/p-1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.317 g/mol  logS: -7.64688  SlogP: 4.19307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166974  Sterimol/B1: 3.86032  Sterimol/B2: 3.9303  Sterimol/B3: 5.48804
  Sterimol/B4: 6.72276  Sterimol/L: 16.14 
 
 Surface and Volume Properties
  Accessible surface: 655.632  Positive charged surface: 279.605  Negative charged surface: 366.198  Volume: 405.375
  Hydrophobic surface: 535.138  Hydrophilic surface: 120.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02616478
PEPTECH-ZINC02386917