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CHEMBRIDGE-ZINC04566481

 MMsINC code: MMs00771853
Type: Neutral
Formula: C10H15NO3
SMILES:   O=C1CC(CC(NCC(O)=O)=C1)(C)C
InChI:   InChI=1/C10H15NO3/c1-10(2)4-7(3-8(12)5-10)11-6-9(13)14/h3,11H,4-6H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=50.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -1.40093  SlogP: 0.9336  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108116  Sterimol/B1: 2.49569  Sterimol/B2: 2.88623  Sterimol/B3: 3.81625
  Sterimol/B4: 6.05042  Sterimol/L: 12.9461 
 
 Surface and Volume Properties
  Accessible surface: 402.55  Positive charged surface: 253.64  Negative charged surface: 148.91  Volume: 191.625
  Hydrophobic surface: 199.895  Hydrophilic surface: 202.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00771854
CHEMBRIDGE-ZINC04566481