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PUBCHEM-ZINC00873470

 MMsINC code: MMs02740215
Type: Neutral
Formula: C11H13NO4
SMILES:   o1cccc1C(=O)N1CC(CCC1)C(O)=O
InChI:   InChI=1/C11H13NO4/c13-10(9-4-2-6-16-9)12-5-1-3-8(7-12)11(14)15/h2,4,6,8H,1,3,5,7H2,(H,14,15)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=37.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.48129  SlogP: 1.2164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549562  Sterimol/B1: 2.66586  Sterimol/B2: 3.47923  Sterimol/B3: 3.74065
  Sterimol/B4: 4.79266  Sterimol/L: 13.3847 
 
 Surface and Volume Properties
  Accessible surface: 413.923  Positive charged surface: 260.684  Negative charged surface: 153.24  Volume: 201.875
  Hydrophobic surface: 287.695  Hydrophilic surface: 126.228
 
 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


MMs02740216
PUBCHEM-ZINC00873470