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NCID-ZINC04721367

 MMsINC code: MMs02397060
Type: Ionized
Formula: C15H23ClNO5+
SMILES:   ClCC[NH+](CC1OC(O)C(O)C(O)C1O)Cc1ccccc1
InChI:   InChI=1/C15H22ClNO5/c16-6-7-17(8-10-4-2-1-3-5-10)9-11-12(18)13(19)14(20)15(21)22-11/h1-5,11-15,18-21H,6-9H2/p+1/t11-,12+,13+,14+,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.804 g/mol  logS: -1.35927  SlogP: -1.6234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169111  Sterimol/B1: 2.90933  Sterimol/B2: 3.80703  Sterimol/B3: 4.65169
  Sterimol/B4: 7.61139  Sterimol/L: 14.5818 
 
 Surface and Volume Properties
  Accessible surface: 541.91  Positive charged surface: 331.261  Negative charged surface: 210.649  Volume: 306.75
  Hydrophobic surface: 324.569  Hydrophilic surface: 217.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02397059
NCID-ZINC04721367