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NCID-ZINC05201415

 MMsINC code: MMs02447477
Type: Neutral
Formula: C8H11NO3
SMILES:   O1C(CNC1=O)COCC#CC
InChI:   InChI=1/C8H11NO3/c1-2-3-4-11-6-7-5-9-8(10)12-7/h7H,4-6H2,1H3,(H,9,10)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=13.7735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: -1.38046  SlogP: 0.134708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052256  Sterimol/B1: 2.93242  Sterimol/B2: 3.3808  Sterimol/B3: 3.67588
  Sterimol/B4: 4.22778  Sterimol/L: 13.6917 
 
 Surface and Volume Properties
  Accessible surface: 400.781  Positive charged surface: 263.971  Negative charged surface: 136.811  Volume: 164.625
  Hydrophobic surface: 226.027  Hydrophilic surface: 174.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.