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IBS-ZINC01775445

 MMsINC code: MMs01774103
Type: Neutral
Formula: C27H23ClN2O5
SMILES:   Clc1ccccc1COc1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C(OC)=O)cc1
InChI:   InChI=1/C27H23ClN2O5/c1-3-34-27(32)22-15-29-24-13-8-17(26(31)33-2)14-21(24)25(22)30-19-9-11-20(12-10-19)35-16-18-6-4-5-7-23(18)28/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)=143.5 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: 0.114692  Sterimol/B1: 2.38749  Sterimol/B2: 4.95207  Sterimol/B3: 5.23554
  Sterimol/B4: 15.6606  Sterimol/L: 17.5968 
 
 Surface and Volume Properties
  Accessible surface: 801.593  Positive charged surface: 496.978  Negative charged surface: 301.925  Volume: 449.625
  Hydrophobic surface: 674.633  Hydrophilic surface: 126.96
 
 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.