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ACROSORGANICS-ZINC00162641

 MMsINC code: MMs00006032
Type: Neutral
Formula: C5H11NO2
SMILES:   O(C(=O)C(N)C)CC
InChI:   InChI=1/C5H11NO2/c1-3-8-5(7)4(2)6/h4H,3,6H2,1-2H3/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=22.3063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: -0.34449  SlogP: -0.1033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890466  Sterimol/B1: 2.78322  Sterimol/B2: 3.04999  Sterimol/B3: 3.11015
  Sterimol/B4: 3.65191  Sterimol/L: 10.4708 
 
 Surface and Volume Properties
  Accessible surface: 316.221  Positive charged surface: 229.663  Negative charged surface: 86.5582  Volume: 122.625
  Hydrophobic surface: 178.328  Hydrophilic surface: 137.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00006033
ACROSORGANICS-ZINC00162641