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FDA-ZINC03830792

 MMsINC code: MMs01726712
Type: Neutral
Formula: C20H24O2
SMILES:   OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)C#C
InChI:   InChI=1/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.41 g/mol  logS: -5.13704  SlogP: 3.61258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127464  Sterimol/B1: 1.969  Sterimol/B2: 4.37667  Sterimol/B3: 4.83928
  Sterimol/B4: 5.7594  Sterimol/L: 14.6281 
 
 Surface and Volume Properties
  Accessible surface: 514.233  Positive charged surface: 334.215  Negative charged surface: 180.018  Volume: 304.875
  Hydrophobic surface: 407.438  Hydrophilic surface: 106.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.