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PUBCHEM-ZINC00205306

 MMsINC code: MMs02639302
Type: Neutral
Formula: C15H15NO3
SMILES:   OC(=O)\C=C\C(=O)N1CCC(=CC1)c1ccccc1
InChI:   InChI=1/C15H15NO3/c17-14(6-7-15(18)19)16-10-8-13(9-11-16)12-4-2-1-3-5-12/h1-8H,9-11H2,(H,18,19)/b7-6+

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Potential Energy
Epot(MMFF94)=32.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.289 g/mol  logS: -2.47285  SlogP: 1.9431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940869  Sterimol/B1: 2.83945  Sterimol/B2: 3.514  Sterimol/B3: 4.25124
  Sterimol/B4: 5.39869  Sterimol/L: 16.4772 
 
 Surface and Volume Properties
  Accessible surface: 497.056  Positive charged surface: 295.42  Negative charged surface: 201.635  Volume: 251
  Hydrophobic surface: 344.848  Hydrophilic surface: 152.208
 
 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


MMs02639303
PUBCHEM-ZINC00205306