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IBS-ZINC00607955

 MMsINC code: MMs01755388
Type: Neutral
Formula: C26H36O5
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(OC(=O)C)CC1)C(=C3)C)C)C(
=O)C
InChI:   InChI=1/C26H36O5/c1-15-13-20-21(24(5)10-7-19(14-23(15)24)30-17(3)28)8-11-25(6)22(20)9-12-26(25,16(2)27)31-18(4)29/h13-14,19-22H,7-12H2,1-6H3/t19-,20-,21-,22+,24-,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.569 g/mol  logS: -5.63066  SlogP: 4.9379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145301  Sterimol/B1: 2.16807  Sterimol/B2: 2.47173  Sterimol/B3: 6.61269
  Sterimol/B4: 7.04036  Sterimol/L: 19.1167 
 
 Surface and Volume Properties
  Accessible surface: 676.916  Positive charged surface: 440.949  Negative charged surface: 235.966  Volume: 424.625
  Hydrophobic surface: 548.732  Hydrophilic surface: 128.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.