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PUBCHEM-ZINC06159014

 MMsINC code: MMs03570108
Type: Neutral
Formula: C20H26O2
SMILES:   O=C1CC2(C(=C1)CCC1C3CCC(C(=O)C)C3(CC=C12)C)C
InChI:   InChI=1/C20H26O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h8,10,15-17H,4-7,9,11H2,1-3H3/t15-,16-,17+,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.426 g/mol  logS: -4.47109  SlogP: 4.2535  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161172  Sterimol/B1: 2.7029  Sterimol/B2: 3.44977  Sterimol/B3: 3.99963
  Sterimol/B4: 6.05814  Sterimol/L: 14.3665 
 
 Surface and Volume Properties
  Accessible surface: 500.927  Positive charged surface: 323.773  Negative charged surface: 177.155  Volume: 304.75
  Hydrophobic surface: 389.089  Hydrophilic surface: 111.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.