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PUBCHEM-ZINC05819749

 MMsINC code: MMs03398854
Type: Neutral
Formula: C22H32O2
SMILES:   Oc1c(C)c(O)ccc1C(C\C=C/C\C=C\C\C=C\CCCC)C
InChI:   InChI=1/C22H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(2)20-16-17-21(23)19(3)22(20)24/h7-8,10-11,13-14,16-18,23-24H,4-6,9,12,15H2,1-3H3/b8-7+,11-10+,14-13-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -7.22244  SlogP: 6.53882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555845  Sterimol/B1: 2.75902  Sterimol/B2: 3.2349  Sterimol/B3: 5.19119
  Sterimol/B4: 6.67156  Sterimol/L: 20.8772 
 
 Surface and Volume Properties
  Accessible surface: 717.732  Positive charged surface: 511.275  Negative charged surface: 206.457  Volume: 369.75
  Hydrophobic surface: 533.256  Hydrophilic surface: 184.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.