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NCID-ZINC01603706

 MMsINC code: MMs02256344
Type: Neutral
Formula: C9H13NO5
SMILES:   O(C(=O)C(N=C=O)CC(OCC)=O)CC
InChI:   InChI=1/C9H13NO5/c1-3-14-8(12)5-7(10-6-11)9(13)15-4-2/h7H,3-5H2,1-2H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=21.6107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.205 g/mol  logS: -0.84401  SlogP: 0.2071  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0496659  Sterimol/B1: 2.49877  Sterimol/B2: 3.08363  Sterimol/B3: 3.23186
  Sterimol/B4: 7.31544  Sterimol/L: 14.7628 
 
 Surface and Volume Properties
  Accessible surface: 458.933  Positive charged surface: 311.098  Negative charged surface: 147.835  Volume: 199.25
  Hydrophobic surface: 264.237  Hydrophilic surface: 194.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.