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NCID-ZINC04792146

 MMsINC code: MMs02406474
Type: Neutral
Formula: C26H38O3
SMILES:   O(C(=O)CCC1CCCC1)C1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C
InChI:   InChI=1/C26H38O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h16-17,20-24H,2-15H2,1H3/t20-,21+,22+,23-,24-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.587 g/mol  logS: -7.24275  SlogP: 6.0104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0402582  Sterimol/B1: 2.30328  Sterimol/B2: 4.75055  Sterimol/B3: 4.76093
  Sterimol/B4: 4.89959  Sterimol/L: 21.5766 
 
 Surface and Volume Properties
  Accessible surface: 695.482  Positive charged surface: 519.944  Negative charged surface: 175.538  Volume: 415.25
  Hydrophobic surface: 610.175  Hydrophilic surface: 85.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.