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PUBCHEM-ZINC02044534

 MMsINC code: MMs02864405
Type: Ionized
Formula: C10H24NO+
SMILES:   OCCCCC[NH2+]C(CCC)C
InChI:   InChI=1/C10H23NO/c1-3-7-10(2)11-8-5-4-6-9-12/h10-12H,3-9H2,1-2H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.26145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.308 g/mol  logS: -1.10727  SlogP: 0.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483239  Sterimol/B1: 2.48999  Sterimol/B2: 2.79945  Sterimol/B3: 2.98291
  Sterimol/B4: 6.28855  Sterimol/L: 15.3011 
 
 Surface and Volume Properties
  Accessible surface: 459.452  Positive charged surface: 375.219  Negative charged surface: 84.233  Volume: 212.625
  Hydrophobic surface: 350.852  Hydrophilic surface: 108.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02864404
PUBCHEM-ZINC02044534