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PUBCHEM-ZINC05950859

 MMsINC code: MMs03457379
Type: Neutral
Formula: C4H10NO-
SMILES:   OCC([NH-])(C)C
InChI:   InChI=1/C4H10NO/c1-4(2,5)3-6/h5-6H,3H2,1-2H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.13 g/mol  logS: 0.24183  SlogP: 0.0402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.405818  Sterimol/B1: 2.01143  Sterimol/B2: 3.02917  Sterimol/B3: 3.67866
  Sterimol/B4: 4.8077  Sterimol/L: 8.16839 
 
 Surface and Volume Properties
  Accessible surface: 264.894  Positive charged surface: 189.065  Negative charged surface: 75.8287  Volume: 99.625
  Hydrophobic surface: 135.234  Hydrophilic surface: 129.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 0
  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.