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NCID-ZINC01871139

 MMsINC code: MMs02376296
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(C(=O)NCC(O)C)C)C(=O)C
InChI:   InChI=1/C8H15NO4/c1-5(10)4-9-8(12)6(2)13-7(3)11/h5-6,10H,4H2,1-3H3,(H,9,12)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=24.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.63052  SlogP: -0.565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463481  Sterimol/B1: 2.49891  Sterimol/B2: 3.07296  Sterimol/B3: 3.15265
  Sterimol/B4: 4.53647  Sterimol/L: 14.3338 
 
 Surface and Volume Properties
  Accessible surface: 425.004  Positive charged surface: 284.356  Negative charged surface: 140.648  Volume: 185.125
  Hydrophobic surface: 254.113  Hydrophilic surface: 170.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.