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APOLLO-ZINC00161935

 MMsINC code: MMs00046452
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)c1c(C(=O)C)c(n(c1C)C1CC1)C
InChI:   InChI=1/C12H15NO3/c1-6-10(8(3)14)11(12(15)16)7(2)13(6)9-4-5-9/h9H,4-5H2,1-3H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=55.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.18294  SlogP: 2.43614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790813  Sterimol/B1: 2.12929  Sterimol/B2: 2.65689  Sterimol/B3: 3.43412
  Sterimol/B4: 7.23076  Sterimol/L: 11.4661 
 
 Surface and Volume Properties
  Accessible surface: 422.009  Positive charged surface: 249.641  Negative charged surface: 172.368  Volume: 215.375
  Hydrophobic surface: 272.293  Hydrophilic surface: 149.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00046453
APOLLO-ZINC00161935