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CHEMSTAR-ZINC04178751

 MMsINC code: MMs01110239
Type: Neutral
Formula: C26H14Cl3NO5
SMILES:   Clc1cc(Cl)ccc1N1C(=O)C2C(C(OC23C(=O)c2c(cccc2)C3=O)c2cc(Cl)c
cc2)C1=O
InChI:   InChI=1/C26H14Cl3NO5/c27-13-5-3-4-12(10-13)21-19-20(25(34)30(24(19)33)18-9-8-14(28)11-17(18)29)26(35-21)22(31)15-6-1-2-7-16(15)23(26)32/h1-11,19-21H/t19-,20+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=136.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.759 g/mol  logS: -8.34534  SlogP: 5.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149908  Sterimol/B1: 2.33972  Sterimol/B2: 4.33658  Sterimol/B3: 4.41349
  Sterimol/B4: 11.7284  Sterimol/L: 16.724 
 
 Surface and Volume Properties
  Accessible surface: 725.946  Positive charged surface: 253.249  Negative charged surface: 472.697  Volume: 426.875
  Hydrophobic surface: 606.666  Hydrophilic surface: 119.28
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.