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PUBCHEM-ZINC03243799

 MMsINC code: MMs03009335
Type: Neutral
Formula: C26H23ClN2O4
SMILES:   Clc1ccc(cc1)C(=O)CCC(OCC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)=O
InChI:   InChI=1/C26H23ClN2O4/c1-2-29-22-6-4-3-5-20(22)21-15-19(11-12-23(21)29)28-25(31)16-33-26(32)14-13-24(30)17-7-9-18(27)10-8-17/h3-12,15H,2,13-14,16H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.933 g/mol  logS: -6.95032  SlogP: 5.879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00945109  Sterimol/B1: 2.33847  Sterimol/B2: 3.40057  Sterimol/B3: 3.80193
  Sterimol/B4: 7.48434  Sterimol/L: 25.5349 
 
 Surface and Volume Properties
  Accessible surface: 783.858  Positive charged surface: 422.693  Negative charged surface: 350.231  Volume: 432
  Hydrophobic surface: 640.679  Hydrophilic surface: 143.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.