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NCID-ZINC01701143

 MMsINC code: MMs02330719
Type: Neutral
Formula: C8H13NO3
SMILES:   O1C(C)(C)C(C)C(C(=O)N)C1=O
InChI:   InChI=1/C8H13NO3/c1-4-5(6(9)10)7(11)12-8(4,2)3/h4-5H,1-3H3,(H2,9,10)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=24.2903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -1.24055  SlogP: 0.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229195  Sterimol/B1: 2.23703  Sterimol/B2: 3.24109  Sterimol/B3: 3.93035
  Sterimol/B4: 5.96422  Sterimol/L: 10.1459 
 
 Surface and Volume Properties
  Accessible surface: 348.167  Positive charged surface: 218.915  Negative charged surface: 129.252  Volume: 161.5
  Hydrophobic surface: 146.949  Hydrophilic surface: 201.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.