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PUBCHEM-ZINC05411767

 MMsINC code: MMs03260561
Type: Neutral
Formula: C20H26O3
SMILES:   O1C2(\C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C)C(CC=CC12C)(C)C
InChI:   InChI=1/C20H26O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6-10,12-14H,11H2,1-5H3,(H,21,22)/b9-6+,13-10-,15-8-,16-14-/t19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=126.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -5.28484  SlogP: 4.5898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145451  Sterimol/B1: 2.5383  Sterimol/B2: 3.05045  Sterimol/B3: 4.9437
  Sterimol/B4: 7.27315  Sterimol/L: 15.6492 
 
 Surface and Volume Properties
  Accessible surface: 559.843  Positive charged surface: 356.433  Negative charged surface: 203.41  Volume: 330.5
  Hydrophobic surface: 420.687  Hydrophilic surface: 139.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03260562
PUBCHEM-ZINC05411767