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PUBCHEM-ZINC02011640

 MMsINC code: MMs02849638
Type: Neutral
Formula: C4H12NO+
SMILES:   OC[N+](C)(C)C
InChI:   InChI=1/C4H12NO/c1-5(2,3)4-6/h6H,4H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.682004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.146 g/mol  logS: 1.13899  SlogP: -0.3576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.652867  Sterimol/B1: 2.20875  Sterimol/B2: 2.37854  Sterimol/B3: 3.94128
  Sterimol/B4: 4.77051  Sterimol/L: 8.079 
 
 Surface and Volume Properties
  Accessible surface: 267.77  Positive charged surface: 256.495  Negative charged surface: 11.2753  Volume: 106.25
  Hydrophobic surface: 160.439  Hydrophilic surface: 107.331
 
 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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Ions/Tautomers related molecules: no related molecules available.