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NCID-ZINC01687484

 MMsINC code: MMs02320186
Type: Ionized
Formula: C10H24NO+
SMILES:   OCCCCC[NH2+]CCC(C)C
InChI:   InChI=1/C10H23NO/c1-10(2)6-8-11-7-4-3-5-9-12/h10-12H,3-9H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.0468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.308 g/mol  logS: -1.29528  SlogP: 0.7585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350809  Sterimol/B1: 2.38815  Sterimol/B2: 2.7815  Sterimol/B3: 3.12411
  Sterimol/B4: 4.60235  Sterimol/L: 16.5402 
 
 Surface and Volume Properties
  Accessible surface: 464.478  Positive charged surface: 390.452  Negative charged surface: 74.0256  Volume: 211.125
  Hydrophobic surface: 345.925  Hydrophilic surface: 118.553
 
 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:


MMs02320185
NCID-ZINC01687484