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NCID-ZINC05022268

 MMsINC code: MMs02428859
Type: Neutral
Formula: C21H36O3
SMILES:   OC(=O)C1(C2CCC3C(CC(CO)C(C3)C(C)C)C2(CCC1)C)C
InChI:   InChI=1/C21H36O3/c1-13(2)16-10-14-6-7-18-20(3,17(14)11-15(16)12-22)8-5-9-21(18,4)19(23)24/h13-18,22H,5-12H2,1-4H3,(H,23,24)/t14-,15-,16+,17-,18-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.516 g/mol  logS: -6.3529  SlogP: 4.5844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250339  Sterimol/B1: 1.99543  Sterimol/B2: 3.09192  Sterimol/B3: 5.27685
  Sterimol/B4: 7.46363  Sterimol/L: 12.9992 
 
 Surface and Volume Properties
  Accessible surface: 535.831  Positive charged surface: 395.636  Negative charged surface: 140.195  Volume: 344.5
  Hydrophobic surface: 356.226  Hydrophilic surface: 179.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02428860
NCID-ZINC05022268