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IBS-ZINC01775444

 MMsINC code: MMs01774102
Type: Neutral
Formula: C27H23ClN2O5
SMILES:   Clc1ccc(cc1)COc1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C(OC)=O)cc1
InChI:   InChI=1/C27H23ClN2O5/c1-3-34-27(32)23-15-29-24-13-6-18(26(31)33-2)14-22(24)25(23)30-20-9-11-21(12-10-20)35-16-17-4-7-19(28)8-5-17/h4-15H,3,16H2,1-2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.943 g/mol  logS: -7.23698  SlogP: 6.4405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865754  Sterimol/B1: 2.3883  Sterimol/B2: 3.86395  Sterimol/B3: 5.25928
  Sterimol/B4: 15.656  Sterimol/L: 18.8144 
 
 Surface and Volume Properties
  Accessible surface: 815.293  Positive charged surface: 499.421  Negative charged surface: 312.808  Volume: 451.75
  Hydrophobic surface: 686.132  Hydrophilic surface: 129.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.