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PUBCHEM-ZINC05500461

 MMsINC code: MMs03288186
Type: Neutral
Formula: C7H11NO3
SMILES:   OC(CC(N)C(O)=O)CC#C
InChI:   InChI=1/C7H11NO3/c1-2-3-5(9)4-6(8)7(10)11/h1,5-6,9H,3-4,8H2,(H,10,11)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=30.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.07754  SlogP: -0.827392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979182  Sterimol/B1: 2.56139  Sterimol/B2: 3.1314  Sterimol/B3: 3.57642
  Sterimol/B4: 3.92396  Sterimol/L: 12.3149 
 
 Surface and Volume Properties
  Accessible surface: 359.87  Positive charged surface: 207.146  Negative charged surface: 152.724  Volume: 153
  Hydrophobic surface: 176.279  Hydrophilic surface: 183.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.