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PUBCHEM-ZINC05976142

 MMsINC code: MMs03471606
Type: Neutral
Formula: C9H13NO3
SMILES:   OC(=O)C1N(CCC1)C(=O)C(C)=C
InChI:   InChI=1/C9H13NO3/c1-6(2)8(11)10-5-3-4-7(10)9(12)13/h7H,1,3-5H2,2H3,(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=35.3441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.207 g/mol  logS: -0.71852  SlogP: 0.6381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171275  Sterimol/B1: 2.35481  Sterimol/B2: 3.95645  Sterimol/B3: 4.11112
  Sterimol/B4: 4.34333  Sterimol/L: 10.4433 
 
 Surface and Volume Properties
  Accessible surface: 379.85  Positive charged surface: 246.164  Negative charged surface: 133.686  Volume: 177.75
  Hydrophobic surface: 240.221  Hydrophilic surface: 139.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03471607
PUBCHEM-ZINC05976142