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CHEMBRIDGE-ZINC01913219

 MMsINC code: MMs00699970
Type: Neutral
Formula: C23H26ClNO4
SMILES:   Clc1ccccc1COC(=O)C(Oc1ccc(cc1)C(=O)NC1CCCCC1)C
InChI:   InChI=1/C23H26ClNO4/c1-16(23(27)28-15-18-7-5-6-10-21(18)24)29-20-13-11-17(12-14-20)22(26)25-19-8-3-2-4-9-19/h5-7,10-14,16,19H,2-4,8-9,15H2,1H3,(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.917 g/mol  logS: -6.2901  SlogP: 5.1796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294614  Sterimol/B1: 1.97464  Sterimol/B2: 3.71976  Sterimol/B3: 5.1036
  Sterimol/B4: 6.13271  Sterimol/L: 23.3236 
 
 Surface and Volume Properties
  Accessible surface: 723.046  Positive charged surface: 421.445  Negative charged surface: 301.601  Volume: 397.125
  Hydrophobic surface: 625.703  Hydrophilic surface: 97.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.