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NCID-ZINC03593582

 MMsINC code: MMs02380745
Type: Ionized
Formula: C11H20NO+
SMILES:   O=C1CCCCC1C[NH+]1CCCC1
InChI:   InChI=1/C11H19NO/c13-11-6-2-1-5-10(11)9-12-7-3-4-8-12/h10H,1-9H2/p+1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.287 g/mol  logS: -1.05377  SlogP: 0.4244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128165  Sterimol/B1: 2.35511  Sterimol/B2: 3.37721  Sterimol/B3: 3.54262
  Sterimol/B4: 5.70641  Sterimol/L: 12.5985 
 
 Surface and Volume Properties
  Accessible surface: 405.644  Positive charged surface: 329.51  Negative charged surface: 76.1341  Volume: 201.625
  Hydrophobic surface: 349.922  Hydrophilic surface: 55.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02380744
NCID-ZINC03593582