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PUBCHEM-ZINC00204318

 MMsINC code: MMs02639109
Type: Ionized
Formula: C10H14NO3-
SMILES:   O=C([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)/p-1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=49.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.226 g/mol  logS: -1.491  SlogP: -0.3081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214858  Sterimol/B1: 1.99617  Sterimol/B2: 3.50333  Sterimol/B3: 3.71859
  Sterimol/B4: 6.86574  Sterimol/L: 10.5294 
 
 Surface and Volume Properties
  Accessible surface: 382.497  Positive charged surface: 230.291  Negative charged surface: 152.206  Volume: 192.75
  Hydrophobic surface: 236.883  Hydrophilic surface: 145.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02639108
PUBCHEM-ZINC00204318