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CHEMSTAR-ZINC02292848

 MMsINC code: MMs01080830
Type: Neutral
Formula: C26H15Cl2NO5
SMILES:   Clc1cc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccccc3)C2=O)cc
(Cl)c1
InChI:   InChI=1/C26H15Cl2NO5/c27-14-10-15(28)12-16(11-14)29-24(32)19-20(25(29)33)26(34-21(19)13-6-2-1-3-7-13)22(30)17-8-4-5-9-18(17)23(26)31/h1-12,19-21H/t19-,20-,21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.314 g/mol  logS: -7.61105  SlogP: 4.784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139022  Sterimol/B1: 3.2278  Sterimol/B2: 3.33153  Sterimol/B3: 5.70415
  Sterimol/B4: 9.64243  Sterimol/L: 16.444 
 
 Surface and Volume Properties
  Accessible surface: 680.123  Positive charged surface: 284.578  Negative charged surface: 395.545  Volume: 408.5
  Hydrophobic surface: 580.806  Hydrophilic surface: 99.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.