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PUBCHEM-ZINC01531956

 MMsINC code: MMs02813465
Type: Neutral
Formula: C22H30O4
SMILES:   Oc1c(C2C=C(CCC2C(C)=C)C)c(O)cc(CCCCC)c1C(O)=O
InChI:   InChI=1/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -6.29388  SlogP: 5.54467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116556  Sterimol/B1: 3.01625  Sterimol/B2: 4.73299  Sterimol/B3: 5.38186
  Sterimol/B4: 6.34972  Sterimol/L: 17.3582 
 
 Surface and Volume Properties
  Accessible surface: 636.279  Positive charged surface: 429.812  Negative charged surface: 206.467  Volume: 372.625
  Hydrophobic surface: 453.759  Hydrophilic surface: 182.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02813466
PUBCHEM-ZINC01531956