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NCID-ZINC04963872

 MMsINC code: MMs02420522
Type: Neutral
Formula: C8H15NO4
SMILES:   OC1C(O)C(NC(=O)C)CC1CO
InChI:   InChI=1/C8H15NO4/c1-4(11)9-6-2-5(3-10)7(12)8(6)13/h5-8,10,12-13H,2-3H2,1H3,(H,9,11)/t5-,6+,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=42.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: 0.41021  SlogP: -1.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107943  Sterimol/B1: 2.87749  Sterimol/B2: 3.23431  Sterimol/B3: 3.50766
  Sterimol/B4: 4.99079  Sterimol/L: 11.9799 
 
 Surface and Volume Properties
  Accessible surface: 388.267  Positive charged surface: 287.993  Negative charged surface: 100.273  Volume: 174.875
  Hydrophobic surface: 214.138  Hydrophilic surface: 174.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.