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NCID-ZINC01696735

 MMsINC code: MMs02327456
Type: Ionized
Formula: C16H23N2O5+
SMILES:   o1nc(cc1C([NH+]1CCOCC1)C1CCCCC1=O)C(OC)=O
InChI:   InChI=1/C16H22N2O5/c1-21-16(20)12-10-14(23-17-12)15(18-6-8-22-9-7-18)11-4-2-3-5-13(11)19/h10-11,15H,2-9H2,1H3/p+1/t11-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.369 g/mol  logS: -1.89469  SlogP: 0.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133325  Sterimol/B1: 3.2051  Sterimol/B2: 4.68305  Sterimol/B3: 5.28606
  Sterimol/B4: 7.48369  Sterimol/L: 14.9016 
 
 Surface and Volume Properties
  Accessible surface: 556.465  Positive charged surface: 423.6  Negative charged surface: 132.865  Volume: 306.75
  Hydrophobic surface: 426.714  Hydrophilic surface: 129.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02327455
NCID-ZINC01696735