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NCID-ZINC01685558

 MMsINC code: MMs02318726
Type: Ionized
Formula: C10H24NO+
SMILES:   OCCCCC[NH2+]CCCCC
InChI:   InChI=1/C10H23NO/c1-2-3-5-8-11-9-6-4-7-10-12/h11-12H,2-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.48763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.308 g/mol  logS: -1.29528  SlogP: 0.9026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257992  Sterimol/B1: 2.43886  Sterimol/B2: 2.51247  Sterimol/B3: 2.61121
  Sterimol/B4: 2.94302  Sterimol/L: 17.7671 
 
 Surface and Volume Properties
  Accessible surface: 472.151  Positive charged surface: 400.727  Negative charged surface: 71.4234  Volume: 213.625
  Hydrophobic surface: 365.259  Hydrophilic surface: 106.892
 
 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:


MMs02318725
NCID-ZINC01685558