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NCID-ZINC01716848

 MMsINC code: MMs02342433
Type: Ionized
Formula: C11H26NO+
SMILES:   OCC([NH2+]C(CCC)CCC)CC
InChI:   InChI=1/C11H25NO/c1-4-7-11(8-5-2)12-10(6-3)9-13/h10-13H,4-9H2,1-3H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.335 g/mol  logS: -1.74793  SlogP: 1.2895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160576  Sterimol/B1: 2.37228  Sterimol/B2: 3.13367  Sterimol/B3: 3.61491
  Sterimol/B4: 7.67695  Sterimol/L: 11.8517 
 
 Surface and Volume Properties
  Accessible surface: 447.923  Positive charged surface: 363.694  Negative charged surface: 84.2289  Volume: 230.875
  Hydrophobic surface: 342.378  Hydrophilic surface: 105.545
 
 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:


MMs02342432
NCID-ZINC01716848