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ACROSORGANICS-ZINC03861776

 MMsINC code: MMs00016113
Type: Neutral
Formula: C5H13NO2
SMILES:   OCC(N)(CC)CO
InChI:   InChI=1/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.164 g/mol  logS: 0.5942  SlogP: -0.9215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336396  Sterimol/B1: 3.02494  Sterimol/B2: 3.2137  Sterimol/B3: 3.47988
  Sterimol/B4: 4.52373  Sterimol/L: 9.35654 
 
 Surface and Volume Properties
  Accessible surface: 299.715  Positive charged surface: 238.023  Negative charged surface: 61.6926  Volume: 124.125
  Hydrophobic surface: 142.802  Hydrophilic surface: 156.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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


MMs00016114
ACROSORGANICS-ZINC03861776