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NCID-ZINC05835609

 MMsINC code: MMs02504562
Type: Neutral
Formula: C8H13NO4
SMILES:   O=C1NC(CC(OC)=O)C1C(O)C
InChI:   InChI=1/C8H13NO4/c1-4(10)7-5(9-8(7)12)3-6(11)13-2/h4-5,7,10H,3H2,1-2H3,(H,9,12)/t4-,5-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=19.5614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.08319  SlogP: -0.9551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898042  Sterimol/B1: 2.47896  Sterimol/B2: 2.75728  Sterimol/B3: 3.30008
  Sterimol/B4: 4.86538  Sterimol/L: 12.122 
 
 Surface and Volume Properties
  Accessible surface: 384.824  Positive charged surface: 256.942  Negative charged surface: 96.3139  Volume: 172.5
  Hydrophobic surface: 208.15  Hydrophilic surface: 176.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.