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PUBCHEM-ZINC06031052

 MMsINC code: MMs03503575
Type: Neutral
Formula: C20H32O2
SMILES:   OC(=O)\C=C(/CCC1(C2CCC=C(C)C2(CCC1C)C)C)\C
InChI:   InChI=1/C20H32O2/c1-14(13-18(21)22)9-11-19(4)16(3)10-12-20(5)15(2)7-6-8-17(19)20/h7,13,16-17H,6,8-12H2,1-5H3,(H,21,22)/b14-13+/t16-,17-,19+,20+/m1/s1

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Potential Energy
Epot(MMFF94)=114.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -6.91849  SlogP: 5.5963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184311  Sterimol/B1: 2.19061  Sterimol/B2: 4.07141  Sterimol/B3: 4.26957
  Sterimol/B4: 8.43217  Sterimol/L: 13.9683 
 
 Surface and Volume Properties
  Accessible surface: 532.997  Positive charged surface: 355.713  Negative charged surface: 177.283  Volume: 329.625
  Hydrophobic surface: 381.98  Hydrophilic surface: 151.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03503576
PUBCHEM-ZINC06031052