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PUBCHEM-ZINC05964177

 MMsINC code: MMs03464541
Type: Ionized
Formula: C20H29O2-
SMILES:   O=C([O-])\C=C(/C=C\C=C(/CCC=1C(CCCC=1C)(C)C)\C)\C
InChI:   InChI=1/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,14H,7,10-13H2,1-5H3,(H,21,22)/p-1/b9-6-,15-8+,16-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.45 g/mol  logS: -7.1159  SlogP: 4.4919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869073  Sterimol/B1: 2.37576  Sterimol/B2: 2.68094  Sterimol/B3: 5.13765
  Sterimol/B4: 7.59696  Sterimol/L: 15.2753 
 
 Surface and Volume Properties
  Accessible surface: 606.322  Positive charged surface: 386.579  Negative charged surface: 219.743  Volume: 341.75
  Hydrophobic surface: 475.627  Hydrophilic surface: 130.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03464540
PUBCHEM-ZINC05964177