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NCID-ZINC04946283

 MMsINC code: MMs02417958
Type: Neutral
Formula: C21H34O4
SMILES:   O1C2CCC3C4CCC(OC(=O)C)C4(CCC3C2(CCC1OC)C)C
InChI:   InChI=1/C21H34O4/c1-13(22)24-17-8-6-15-14-5-7-18-21(3,12-10-19(23-4)25-18)16(14)9-11-20(15,17)2/h14-19H,5-12H2,1-4H3/t14-,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)=134.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.499 g/mol  logS: -3.79369  SlogP: 4.3122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266047  Sterimol/B1: 2.51903  Sterimol/B2: 3.93163  Sterimol/B3: 4.25934
  Sterimol/B4: 8.75324  Sterimol/L: 14.4758 
 
 Surface and Volume Properties
  Accessible surface: 556.249  Positive charged surface: 419.806  Negative charged surface: 136.442  Volume: 354
  Hydrophobic surface: 477.299  Hydrophilic surface: 78.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.