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PUBCHEM-ZINC06883676

 MMsINC code: MMs03887880
Type: Ionized
Formula: C9H22NO+
SMILES:   OCC([NH2+]CC(C)C)C(C)C
InChI:   InChI=1/C9H21NO/c1-7(2)5-10-9(6-11)8(3)4/h7-11H,5-6H2,1-4H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.281 g/mol  logS: -0.59205  SlogP: 0.2227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122365  Sterimol/B1: 2.25171  Sterimol/B2: 2.86285  Sterimol/B3: 3.82271
  Sterimol/B4: 5.61032  Sterimol/L: 12.1456 
 
 Surface and Volume Properties
  Accessible surface: 406.563  Positive charged surface: 323.054  Negative charged surface: 83.5083  Volume: 194.125
  Hydrophobic surface: 285.46  Hydrophilic surface: 121.103
 
 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:


MMs03887879
PUBCHEM-ZINC06883676