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NCID-ZINC05119328

 MMsINC code: MMs02442833
Type: Ionized
Formula: C9H20NO+
SMILES:   OC1CC([NH+](C)C)CCCC1
InChI:   InChI=1/C9H19NO/c1-10(2)8-5-3-4-6-9(11)7-8/h8-9,11H,3-7H2,1-2H3/p+1/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: -0.41919  SlogP: -0.1755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211941  Sterimol/B1: 2.06836  Sterimol/B2: 3.75448  Sterimol/B3: 4.76012
  Sterimol/B4: 4.86729  Sterimol/L: 10.466 
 
 Surface and Volume Properties
  Accessible surface: 368.238  Positive charged surface: 321.273  Negative charged surface: 46.965  Volume: 181.375
  Hydrophobic surface: 271.726  Hydrophilic surface: 96.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02442832
NCID-ZINC05119328