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NCID-ZINC01637062

 MMsINC code: MMs02280192
Type: Neutral
Formula: C9H17NO5
SMILES:   O(C(C)(C)C)C(=O)NC(C(OC)=O)CO
InChI:   InChI=1/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-11)7(12)14-4/h6,11H,5H2,1-4H3,(H,10,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=32.5605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.237 g/mol  logS: -1.02719  SlogP: 0.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842749  Sterimol/B1: 3.03848  Sterimol/B2: 3.07459  Sterimol/B3: 3.79274
  Sterimol/B4: 4.89137  Sterimol/L: 14.2109 
 
 Surface and Volume Properties
  Accessible surface: 453.316  Positive charged surface: 340.193  Negative charged surface: 113.123  Volume: 210.625
  Hydrophobic surface: 277.64  Hydrophilic surface: 175.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.