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PUBCHEM-ZINC04419598

 MMsINC code: MMs03120436
Type: Neutral
Formula: C18H18O4
SMILES:   OC(=O)c1c(-c2c(C(O)=O)c(ccc2C)C)c(ccc1C)C
InChI:   InChI=1/C18H18O4/c1-9-5-7-11(3)15(17(19)20)13(9)14-10(2)6-8-12(4)16(14)18(21)22/h5-8H,1-4H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.338 g/mol  logS: -5.64574  SlogP: 3.98368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.39947  Sterimol/B1: 2.52677  Sterimol/B2: 2.76292  Sterimol/B3: 6.63593
  Sterimol/B4: 6.98537  Sterimol/L: 12.8669 
 
 Surface and Volume Properties
  Accessible surface: 502.682  Positive charged surface: 299.359  Negative charged surface: 203.323  Volume: 287.125
  Hydrophobic surface: 382.504  Hydrophilic surface: 120.178
 
 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


MMs03120437
PUBCHEM-ZINC04419598