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NCID-ZINC04946288

 MMsINC code: MMs02417963
Type: Neutral
Formula: C22H34O5
SMILES:   O1C2CCC3C4CCC(OC(=O)C)C4(CCC3C2(CCC1OC(=O)C)C)C
InChI:   InChI=1/C22H34O5/c1-13(23)25-18-8-6-16-15-5-7-19-22(4,17(15)9-11-21(16,18)3)12-10-20(27-19)26-14(2)24/h15-20H,5-12H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.509 g/mol  logS: -4.06658  SlogP: 4.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174583  Sterimol/B1: 2.56189  Sterimol/B2: 4.16682  Sterimol/B3: 4.43985
  Sterimol/B4: 8.01252  Sterimol/L: 16.7728 
 
 Surface and Volume Properties
  Accessible surface: 618.831  Positive charged surface: 426.482  Negative charged surface: 192.349  Volume: 374.375
  Hydrophobic surface: 507.791  Hydrophilic surface: 111.04
 
 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.