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NCID-ZINC04896957

 MMsINC code: MMs02413981
Type: Neutral
Formula: C21H34O2
SMILES:   O(C)C1CC2=CCC3C4CC(O)(CC4(CCC3C2(CC1)C)C)C
InChI:   InChI=1/C21H34O2/c1-19-9-8-17-16(18(19)12-20(2,22)13-19)6-5-14-11-15(23-4)7-10-21(14,17)3/h5,15-18,22H,6-13H2,1-4H3/t15-,16+,17-,18-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -4.91602  SlogP: 4.7152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973946  Sterimol/B1: 2.11007  Sterimol/B2: 3.14128  Sterimol/B3: 4.99666
  Sterimol/B4: 5.4947  Sterimol/L: 16.5465 
 
 Surface and Volume Properties
  Accessible surface: 545.492  Positive charged surface: 424.024  Negative charged surface: 121.469  Volume: 337.75
  Hydrophobic surface: 440.438  Hydrophilic surface: 105.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.