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NCID-ZINC05432072

 MMsINC code: MMs02461228
Type: Neutral
Formula: C8H11NO3
SMILES:   OC(=O)C1N(CCC1)C(=O)C=C
InChI:   InChI=1/C8H11NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h2,6H,1,3-5H2,(H,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=28.9431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: -0.70157  SlogP: 0.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103664  Sterimol/B1: 2.94109  Sterimol/B2: 3.17915  Sterimol/B3: 4.26495
  Sterimol/B4: 4.57518  Sterimol/L: 10.6434 
 
 Surface and Volume Properties
  Accessible surface: 357.568  Positive charged surface: 219.22  Negative charged surface: 138.348  Volume: 161.875
  Hydrophobic surface: 207.083  Hydrophilic surface: 150.485
 
 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


MMs02461229
NCID-ZINC05432072