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PUBCHEM-ZINC01533168

 MMsINC code: MMs02813809
Type: Neutral
Formula: C20H22O2
SMILES:   OC(=O)c1ccc(cc1)C#C\C=C\C=1C(CCCC=1C)(C)C
InChI:   InChI=1/C20H22O2/c1-15-7-6-14-20(2,3)18(15)9-5-4-8-16-10-12-17(13-11-16)19(21)22/h5,9-13H,6-7,14H2,1-3H3,(H,21,22)/b9-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.394 g/mol  logS: -6.83507  SlogP: 4.81911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504001  Sterimol/B1: 2.20654  Sterimol/B2: 2.21157  Sterimol/B3: 4.64609
  Sterimol/B4: 6.99575  Sterimol/L: 18.5555 
 
 Surface and Volume Properties
  Accessible surface: 579.681  Positive charged surface: 358.47  Negative charged surface: 221.211  Volume: 312.625
  Hydrophobic surface: 446.679  Hydrophilic surface: 133.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02813810
PUBCHEM-ZINC01533168