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NCID-ZINC04972890

 MMsINC code: MMs02421660
Type: Neutral
Formula: C22H30O3
SMILES:   O1c2c(C3OCC45C(CCC1(C34)C)C(CCC5)(C)C)c(O)cc(c2)C
InChI:   InChI=1/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3/t16-,18+,19+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.479 g/mol  logS: -5.87096  SlogP: 5.24122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307863  Sterimol/B1: 3.04504  Sterimol/B2: 3.18663  Sterimol/B3: 5.84595
  Sterimol/B4: 7.00645  Sterimol/L: 13.4437 
 
 Surface and Volume Properties
  Accessible surface: 539.962  Positive charged surface: 381.707  Negative charged surface: 158.255  Volume: 338.75
  Hydrophobic surface: 440.149  Hydrophilic surface: 99.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.