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PUBCHEM-ZINC02127811

 MMsINC code: MMs02874266
Type: Neutral
Formula: C18H18O4
SMILES:   OC(=O)C(=O)Cc1ccc(cc1)-c1cc(ccc1)CCCO
InChI:   InChI=1/C18H18O4/c19-10-2-4-13-3-1-5-16(11-13)15-8-6-14(7-9-15)12-17(20)18(21)22/h1,3,5-9,11,19H,2,4,10,12H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1831 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: 0.0353425  Sterimol/B1: 2.53463  Sterimol/B2: 3.22866  Sterimol/B3: 3.24321
  Sterimol/B4: 7.18434  Sterimol/L: 18.2475 
 
 Surface and Volume Properties
  Accessible surface: 569.065  Positive charged surface: 332.084  Negative charged surface: 225.91  Volume: 292
  Hydrophobic surface: 381.983  Hydrophilic surface: 187.082
 
 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


MMs02874267
PUBCHEM-ZINC02127811