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NCID-ZINC01677412

 MMsINC code: MMs02312410
Type: Neutral
Formula: C11H25N2O2+
SMILES:   O(C(=O)CCCCCN)CC[N+](C)(C)C
InChI:   InChI=1/C11H25N2O2/c1-13(2,3)9-10-15-11(14)7-5-4-6-8-12/h4-10,12H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.333 g/mol  logS: 0.05519  SlogP: 0.7549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468917  Sterimol/B1: 2.15237  Sterimol/B2: 3.64273  Sterimol/B3: 3.92179
  Sterimol/B4: 4.796  Sterimol/L: 16.9947 
 
 Surface and Volume Properties
  Accessible surface: 497.978  Positive charged surface: 444.721  Negative charged surface: 53.2564  Volume: 242
  Hydrophobic surface: 344.785  Hydrophilic surface: 153.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02312411
NCID-ZINC01677412