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PUBCHEM-ZINC05651679

 MMsINC code: MMs03337879
Type: Neutral
Formula: C21H26O2
SMILES:   OC1(C=CC2C3C(C4C(=CC(=O)CC4)CC3)CCC12CC)C#C
InChI:   InChI=1/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17-,18+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.437 g/mol  logS: -5.16515  SlogP: 3.65861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161261  Sterimol/B1: 2.456  Sterimol/B2: 3.0113  Sterimol/B3: 4.56362
  Sterimol/B4: 7.3851  Sterimol/L: 13.6028 
 
 Surface and Volume Properties
  Accessible surface: 515.182  Positive charged surface: 331.892  Negative charged surface: 183.29  Volume: 316.625
  Hydrophobic surface: 398.907  Hydrophilic surface: 116.275
 
 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.