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NCID-ZINC01861387

 MMsINC code: MMs02373810
Type: Ionized
Formula: C26H25ClNO5+
SMILES:   Clc1ccc(OC2=C(c3c(OC2=O)cc(OC)cc3)c2ccc(OCC[NH+](C)C)cc2)cc1
InChI:   InChI=1/C26H24ClNO5/c1-28(2)14-15-31-19-8-4-17(5-9-19)24-22-13-12-21(30-3)16-23(22)33-26(29)25(24)32-20-10-6-18(27)7-11-20/h4-13,16H,14-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.941 g/mol  logS: -7.07578  SlogP: 3.44659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759165  Sterimol/B1: 3.58029  Sterimol/B2: 4.78926  Sterimol/B3: 5.23346
  Sterimol/B4: 11.609  Sterimol/L: 17.5371 
 
 Surface and Volume Properties
  Accessible surface: 777.195  Positive charged surface: 516.78  Negative charged surface: 260.416  Volume: 442.625
  Hydrophobic surface: 657.9  Hydrophilic surface: 119.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02373809
NCID-ZINC01861387