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NCID-ZINC04529962

 MMsINC code: MMs02389876
Type: Neutral
Formula: C8H15NO4
SMILES:   O1C(C2OC(OC2C1N)(C)C)CO
InChI:   InChI=1/C8H15NO4/c1-8(2)12-5-4(3-10)11-7(9)6(5)13-8/h4-7,10H,3,9H2,1-2H3/t4-,5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=54.3075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.39607  SlogP: -0.8176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25554  Sterimol/B1: 2.2972  Sterimol/B2: 3.00651  Sterimol/B3: 4.90164
  Sterimol/B4: 5.34678  Sterimol/L: 10.8525 
 
 Surface and Volume Properties
  Accessible surface: 386.551  Positive charged surface: 296.291  Negative charged surface: 90.2605  Volume: 175.375
  Hydrophobic surface: 201.105  Hydrophilic surface: 185.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.