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NCID-ZINC05431221

 MMsINC code: MMs02460967
Type: Neutral
Formula: C10H15NO5
SMILES:   O1C(=CC(NC(=O)C)CC1OC)C(OC)=O
InChI:   InChI=1/C10H15NO5/c1-6(12)11-7-4-8(10(13)15-3)16-9(5-7)14-2/h4,7,9H,5H2,1-3H3,(H,11,12)/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=20.4017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.232 g/mol  logS: -1.14485  SlogP: -0.0592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149409  Sterimol/B1: 2.42068  Sterimol/B2: 3.13141  Sterimol/B3: 5.05017
  Sterimol/B4: 7.33231  Sterimol/L: 13.039 
 
 Surface and Volume Properties
  Accessible surface: 457.311  Positive charged surface: 348.209  Negative charged surface: 109.102  Volume: 213.125
  Hydrophobic surface: 346.057  Hydrophilic surface: 111.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.