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PUBCHEM-ZINC02044536

 MMsINC code: MMs02864409
Type: Ionized
Formula: C7H18NO+
SMILES:   OCC[NH2+]C(CCC)C
InChI:   InChI=1/C7H17NO/c1-3-4-7(2)8-5-6-9/h7-9H,3-6H2,1-2H3/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.53495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -0.50196  SlogP: -0.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133905  Sterimol/B1: 2.66837  Sterimol/B2: 2.87523  Sterimol/B3: 3.51178
  Sterimol/B4: 5.44874  Sterimol/L: 11.3068 
 
 Surface and Volume Properties
  Accessible surface: 364.895  Positive charged surface: 304.364  Negative charged surface: 60.5307  Volume: 159.375
  Hydrophobic surface: 262.466  Hydrophilic surface: 102.429
 
 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:


MMs02864408
PUBCHEM-ZINC02044536