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PUBCHEM-ZINC02135952

 MMsINC code: MMs02875148
Type: Neutral
Formula: C18H18O4
SMILES:   OC(=O)C(=O)Cc1cc(ccc1)-c1ccccc1CCCO
InChI:   InChI=1/C18H18O4/c19-10-4-8-14-6-1-2-9-16(14)15-7-3-5-13(11-15)12-17(20)18(21)22/h1-3,5-7,9,11,19H,4,8,10,12H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4245 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: 0.135485  Sterimol/B1: 2.96709  Sterimol/B2: 3.20089  Sterimol/B3: 5.06991
  Sterimol/B4: 8.92978  Sterimol/L: 14.6773 
 
 Surface and Volume Properties
  Accessible surface: 546.463  Positive charged surface: 336.485  Negative charged surface: 207.729  Volume: 290.125
  Hydrophobic surface: 360.825  Hydrophilic surface: 185.638
 
 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


MMs02875149
PUBCHEM-ZINC02135952