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ACROSORGANICS-ZINC03792789

 MMsINC code: MMs00015082
Type: Neutral
Formula: C20H28O2
SMILES:   OC(=O)\C=C(\C=C\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C)/C
InChI:   InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.442 g/mol  logS: -7.59743  SlogP: 5.6026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651698  Sterimol/B1: 2.27247  Sterimol/B2: 2.97953  Sterimol/B3: 5.85159
  Sterimol/B4: 5.8595  Sterimol/L: 17.1933 
 
 Surface and Volume Properties
  Accessible surface: 593.258  Positive charged surface: 377.475  Negative charged surface: 215.783  Volume: 329
  Hydrophobic surface: 463.972  Hydrophilic surface: 129.286
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00015083
ACROSORGANICS-ZINC03792789