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NCID-ZINC05823211

 MMsINC code: MMs02502978
Type: Neutral
Formula: C8H13NO4
SMILES:   OC1CC(N(C)C1=O)C(OCC)=O
InChI:   InChI=1/C8H13NO4/c1-3-13-8(12)5-4-6(10)7(11)9(5)2/h5-6,10H,3-4H2,1-2H3/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=42.1358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.54057  SlogP: -0.8589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07495  Sterimol/B1: 2.68439  Sterimol/B2: 3.18082  Sterimol/B3: 3.26643
  Sterimol/B4: 4.82398  Sterimol/L: 12.2348 
 
 Surface and Volume Properties
  Accessible surface: 392.56  Positive charged surface: 289.699  Negative charged surface: 102.861  Volume: 172.5
  Hydrophobic surface: 253.333  Hydrophilic surface: 139.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.