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NCID-ZINC05104333

 MMsINC code: MMs02440674
Type: Neutral
Formula: C21H34O5
SMILES:   O(C(=O)C)C1CC2(O)C(C3C(C4CCC(O)C4(CC3)C)CC2O)(CC1)C
InChI:   InChI=1/C21H34O5/c1-12(22)26-13-6-9-20(3)16-7-8-19(2)15(4-5-17(19)23)14(16)10-18(24)21(20,25)11-13/h13-18,23-25H,4-11H2,1-3H3/t13-,14+,15-,16-,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)=145.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.498 g/mol  logS: -2.70661  SlogP: 2.4074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218029  Sterimol/B1: 2.37723  Sterimol/B2: 3.89811  Sterimol/B3: 5.14947
  Sterimol/B4: 7.63165  Sterimol/L: 15.4334 
 
 Surface and Volume Properties
  Accessible surface: 572.688  Positive charged surface: 421.603  Negative charged surface: 151.086  Volume: 356.25
  Hydrophobic surface: 394.759  Hydrophilic surface: 177.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.