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KEYORGANICS-ZINC04041216

 MMsINC code: MMs02118164
Type: Neutral
Formula: C16H15NO4
SMILES:   OC(=O)c1c(n2c(CCC2)c1C(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C16H15NO4/c1-9-4-6-10(7-5-9)14-13(16(20)21)12(15(18)19)11-3-2-8-17(11)14/h4-7H,2-3,8H2,1H3,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.299 g/mol  logS: -3.06857  SlogP: 3.07249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732604  Sterimol/B1: 2.97779  Sterimol/B2: 3.08019  Sterimol/B3: 4.94635
  Sterimol/B4: 5.79951  Sterimol/L: 13.647 
 
 Surface and Volume Properties
  Accessible surface: 516.906  Positive charged surface: 304.359  Negative charged surface: 212.546  Volume: 268.75
  Hydrophobic surface: 333.218  Hydrophilic surface: 183.688
 
 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


MMs02118165
KEYORGANICS-ZINC04041216