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PUBCHEM-ZINC01437316

 MMsINC code: MMs02805560
Type: Neutral
Formula: C8H13NO3
SMILES:   O=C1NC(CC1C)C(OCC)=O
InChI:   InChI=1/C8H13NO3/c1-3-12-8(11)6-4-5(2)7(10)9-6/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=26.4351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.93279  SlogP: 0.0741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797416  Sterimol/B1: 3.00602  Sterimol/B2: 3.02371  Sterimol/B3: 3.24333
  Sterimol/B4: 4.48588  Sterimol/L: 12.6624 
 
 Surface and Volume Properties
  Accessible surface: 378.88  Positive charged surface: 269.443  Negative charged surface: 109.437  Volume: 166.125
  Hydrophobic surface: 233.266  Hydrophilic surface: 145.614
 
 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.