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PUBCHEM-ZINC02135427

 MMsINC code: MMs02874813
Type: Neutral
Formula: C18H18O4
SMILES:   OC(=O)C(=O)Cc1ccc(cc1)-c1ccccc1CCCO
InChI:   InChI=1/C18H18O4/c19-11-3-5-14-4-1-2-6-16(14)15-9-7-13(8-10-15)12-17(20)18(21)22/h1-2,4,6-10,19H,3,5,11-12H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.338 g/mol  logS: -4.20774  SlogP: 2.47464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773273  Sterimol/B1: 3.34703  Sterimol/B2: 3.37822  Sterimol/B3: 3.81042
  Sterimol/B4: 8.58621  Sterimol/L: 16.0242 
 
 Surface and Volume Properties
  Accessible surface: 551.042  Positive charged surface: 340.078  Negative charged surface: 208.439  Volume: 290.625
  Hydrophobic surface: 362.784  Hydrophilic surface: 188.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02874814
PUBCHEM-ZINC02135427