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PUBCHEM-ZINC03767769

 MMsINC code: MMs03075137
Type: Neutral
Formula: C18H19NO4
SMILES:   OC(=O)C(\C(=C(\C)/c1c2c(n(c1)C)cccc2)\C(O)=O)=C(C)C
InChI:   InChI=1/C18H19NO4/c1-10(2)15(17(20)21)16(18(22)23)11(3)13-9-19(4)14-8-6-5-7-12(13)14/h5-9H,1-4H3,(H,20,21)(H,22,23)/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -3.54646  SlogP: 3.8166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126021  Sterimol/B1: 3.00469  Sterimol/B2: 4.04031  Sterimol/B3: 5.10426
  Sterimol/B4: 7.10467  Sterimol/L: 14.237 
 
 Surface and Volume Properties
  Accessible surface: 542.937  Positive charged surface: 349.985  Negative charged surface: 190.656  Volume: 304.625
  Hydrophobic surface: 400.713  Hydrophilic surface: 142.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03075138
PUBCHEM-ZINC03767769