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PUBCHEM-ZINC05132140

 MMsINC code: MMs03207099
Type: Neutral
Formula: C20H26O3
SMILES:   OC(=O)\C=C(\C=C\C=C(\C=C/C=1C(CCC=1C(=O)C)(C)C)/C)/C
InChI:   InChI=1/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-18-17(16(3)21)11-12-20(18,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9-,14-7-,15-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -6.78666  SlogP: 4.7816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145323  Sterimol/B1: 2.57223  Sterimol/B2: 3.16541  Sterimol/B3: 4.99664
  Sterimol/B4: 7.2356  Sterimol/L: 16.6646 
 
 Surface and Volume Properties
  Accessible surface: 576.465  Positive charged surface: 367.327  Negative charged surface: 209.137  Volume: 327.875
  Hydrophobic surface: 436.331  Hydrophilic surface: 140.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03207100
PUBCHEM-ZINC05132140