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NCID-ZINC04802938

 MMsINC code: MMs02407779
Type: Neutral
Formula: C22H30O2
SMILES:   OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)C#CCC
InChI:   InChI=1/C22H30O2/c1-3-4-11-22(24)13-10-20-19-7-5-15-14-16(23)6-8-17(15)18(19)9-12-21(20,22)2/h14,17-20,24H,3,5-10,12-13H2,1-2H3/t17-,18+,19+,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.48 g/mol  logS: -5.71312  SlogP: 4.27271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16028  Sterimol/B1: 2.27449  Sterimol/B2: 3.28983  Sterimol/B3: 4.97687
  Sterimol/B4: 7.88414  Sterimol/L: 14.8773 
 
 Surface and Volume Properties
  Accessible surface: 575.035  Positive charged surface: 415.66  Negative charged surface: 159.375  Volume: 344.125
  Hydrophobic surface: 441.394  Hydrophilic surface: 133.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.