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NCID-ZINC01583145

 MMsINC code: MMs02240043
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4961 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: 0.066348  Sterimol/B1: 2.46341  Sterimol/B2: 2.49547  Sterimol/B3: 3.14513
  Sterimol/B4: 3.8273  Sterimol/L: 12.6978 
 
 Surface and Volume Properties
  Accessible surface: 355.293  Positive charged surface: 231.009  Negative charged surface: 124.284  Volume: 139.25
  Hydrophobic surface: 208.936  Hydrophilic surface: 146.357
 
 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


MMs02240044
NCID-ZINC01583145