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PUBCHEM-ZINC01547690

 MMsINC code: MMs02814190
Type: Neutral
Formula: C17H20O4
SMILES:   O(C)c1cc(ccc1O)\C=C\C=C\C(OCC=C(C)C)=O
InChI:   InChI=1/C17H20O4/c1-13(2)10-11-21-17(19)7-5-4-6-14-8-9-15(18)16(12-14)20-3/h4-10,12,18H,11H2,1-3H3/b6-4+,7-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.343 g/mol  logS: -4.25061  SlogP: 3.4796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114253  Sterimol/B1: 2.26111  Sterimol/B2: 2.82075  Sterimol/B3: 3.84292
  Sterimol/B4: 5.94187  Sterimol/L: 19.9437 
 
 Surface and Volume Properties
  Accessible surface: 604.398  Positive charged surface: 383.863  Negative charged surface: 220.535  Volume: 293.25
  Hydrophobic surface: 481.515  Hydrophilic surface: 122.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.