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PUBCHEM-ZINC06363170

 MMsINC code: MMs03687415
Type: Neutral
Formula: C11H13NO3
SMILES:   O(C(=O)C=C(C)C)CC(=O)c1[nH]ccc1
InChI:   InChI=1/C11H13NO3/c1-8(2)6-11(14)15-7-10(13)9-4-3-5-12-9/h3-6,12H,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=46.6011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -1.85113  SlogP: 1.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118663  Sterimol/B1: 2.03584  Sterimol/B2: 2.15451  Sterimol/B3: 2.844
  Sterimol/B4: 5.25437  Sterimol/L: 15.6355 
 
 Surface and Volume Properties
  Accessible surface: 445.437  Positive charged surface: 256.84  Negative charged surface: 188.597  Volume: 202.125
  Hydrophobic surface: 318.721  Hydrophilic surface: 126.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.