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NCID-ZINC05124755

 MMsINC code: MMs02443900
Type: Ionized
Formula: C10H22NO+
SMILES:   OC1CCCCC([NH3+])CCCC1
InChI:   InChI=1/C10H21NO/c11-9-5-1-3-7-10(12)8-4-2-6-9/h9-10,12H,1-8,11H2/p+1/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -0.81797  SlogP: 1.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236484  Sterimol/B1: 2.56649  Sterimol/B2: 2.96329  Sterimol/B3: 3.31353
  Sterimol/B4: 6.56039  Sterimol/L: 10.0786 
 
 Surface and Volume Properties
  Accessible surface: 376.522  Positive charged surface: 315.969  Negative charged surface: 60.5529  Volume: 197.75
  Hydrophobic surface: 281.057  Hydrophilic surface: 95.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02443899
NCID-ZINC05124755