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NCID-ZINC01565158

 MMsINC code: MMs02226757
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-/m1/s1

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Potential Energy
Epot(MMFF94)=28.9785 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: 0.103035  Sterimol/B1: 2.93919  Sterimol/B2: 3.17906  Sterimol/B3: 4.25813
  Sterimol/B4: 4.58339  Sterimol/L: 10.6447 
 
 Surface and Volume Properties
  Accessible surface: 356.583  Positive charged surface: 218.662  Negative charged surface: 137.922  Volume: 161.5
  Hydrophobic surface: 206.521  Hydrophilic surface: 150.062
 
 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


MMs02226758
NCID-ZINC01565158