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PUBCHEM-ZINC05501983

 MMsINC code: MMs03289231
Type: Neutral
Formula: C5H13NO2
SMILES:   OCC(N)CCCO
InChI:   InChI=1/C5H13NO2/c6-5(4-8)2-1-3-7/h5,7-8H,1-4,6H2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=16.0309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.164 g/mol  logS: 0.71964  SlogP: -0.9215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956778  Sterimol/B1: 2.57417  Sterimol/B2: 3.11719  Sterimol/B3: 3.32181
  Sterimol/B4: 3.37782  Sterimol/L: 11.5881 
 
 Surface and Volume Properties
  Accessible surface: 317.293  Positive charged surface: 257.029  Negative charged surface: 60.2637  Volume: 127.375
  Hydrophobic surface: 162.639  Hydrophilic surface: 154.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03289232
PUBCHEM-ZINC05501983