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CHEMSTAR-ZINC04064805

 MMsINC code: MMs01092984
Type: Neutral
Formula: C26H16ClNO5
SMILES:   Clc1ccc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccccc3)C2=O)c
c1
InChI:   InChI=1/C26H16ClNO5/c27-15-10-12-16(13-11-15)28-24(31)19-20(25(28)32)26(33-21(19)14-6-2-1-3-7-14)22(29)17-8-4-5-9-18(17)23(26)30/h1-13,19-21H/t19-,20+,21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.869 g/mol  logS: -6.87676  SlogP: 4.1306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118408  Sterimol/B1: 2.21891  Sterimol/B2: 2.32061  Sterimol/B3: 5.1891
  Sterimol/B4: 11.0433  Sterimol/L: 16.4084 
 
 Surface and Volume Properties
  Accessible surface: 648.727  Positive charged surface: 293.947  Negative charged surface: 354.78  Volume: 393
  Hydrophobic surface: 544.69  Hydrophilic surface: 104.037
 
 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.