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PUBCHEM-ZINC06072464

 MMsINC code: MMs03525296
Type: Ionized
Formula: C20H27O2-
SMILES:   O=C([O-])\C=C(/C=C/C=C(/C=C\C=1C(CCCC=1C)(C)C)\C)\C
InChI:   InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6-,12-11-,15-8+,16-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.434 g/mol  logS: -7.85788  SlogP: 4.2679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.461735  Sterimol/B1: 3.60826  Sterimol/B2: 4.09598  Sterimol/B3: 4.75754
  Sterimol/B4: 7.74405  Sterimol/L: 11.4246 
 
 Surface and Volume Properties
  Accessible surface: 524.554  Positive charged surface: 329.188  Negative charged surface: 195.366  Volume: 336.5
  Hydrophobic surface: 422.101  Hydrophilic surface: 102.453
 
 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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MMs03525295
PUBCHEM-ZINC06072464