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PUBCHEM-ZINC05828009

 MMsINC code: MMs03403591
Type: Neutral
Formula: C6H11NO2
SMILES:   O(CC(O)CN)CC#C
InChI:   InChI=1/C6H11NO2/c1-2-3-9-5-6(8)4-7/h1,6,8H,3-5,7H2/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=29.4373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.14065  SlogP: -1.04419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797146  Sterimol/B1: 2.20454  Sterimol/B2: 2.26262  Sterimol/B3: 3.48526
  Sterimol/B4: 3.72073  Sterimol/L: 12.7007 
 
 Surface and Volume Properties
  Accessible surface: 356.914  Positive charged surface: 231.397  Negative charged surface: 125.517  Volume: 139.125
  Hydrophobic surface: 205.053  Hydrophilic surface: 151.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03403592
PUBCHEM-ZINC05828009