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PUBCHEM-ZINC00204318

 MMsINC code: MMs02639108
Type: Neutral
Formula: C10H15NO3
SMILES:   OC(=O)C1N(C(=O)C=C)C(CCC1)C
InChI:   InChI=1/C10H15NO3/c1-3-9(12)11-7(2)5-4-6-8(11)10(13)14/h3,7-8H,1,4-6H2,2H3,(H,13,14)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=126.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -1.23055  SlogP: 1.0266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126361  Sterimol/B1: 2.10624  Sterimol/B2: 2.88289  Sterimol/B3: 3.09032
  Sterimol/B4: 6.78293  Sterimol/L: 10.688 
 
 Surface and Volume Properties
  Accessible surface: 372.358  Positive charged surface: 248.535  Negative charged surface: 123.823  Volume: 186.125
  Hydrophobic surface: 240.453  Hydrophilic surface: 131.905
 
 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


MMs02639109
PUBCHEM-ZINC00204318