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CHEMBRIDGE-ZINC01129495

 MMsINC code: MMs00666730
Type: Neutral
Formula: C23H22ClNO4
SMILES:   Clc1cc2C3=C(CCCC3)C(Oc2cc1OCC(=O)Nc1c(cccc1C)C)=O
InChI:   InChI=1/C23H22ClNO4/c1-13-6-5-7-14(2)22(13)25-21(26)12-28-20-11-19-17(10-18(20)24)15-8-3-4-9-16(15)23(27)29-19/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.885 g/mol  logS: -7.14879  SlogP: 5.22094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030301  Sterimol/B1: 2.27062  Sterimol/B2: 3.28237  Sterimol/B3: 4.87581
  Sterimol/B4: 6.68013  Sterimol/L: 20.6008 
 
 Surface and Volume Properties
  Accessible surface: 663.908  Positive charged surface: 387.871  Negative charged surface: 276.037  Volume: 378.375
  Hydrophobic surface: 573.53  Hydrophilic surface: 90.378
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.