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IBS-ZINC02944512

MMsINC code: MMs01870322

Type: Ionized
Formula: C26H35O4-
SMILES:   O=C1C2C3CC4C(C2C(=O)CC1)(C=C3C(C)C)CCC1C(CCCC14C)(C(=O)[O-])
C
InChI:   InChI=1/C26H36O4/c1-14(2)16-13-26-11-8-19-24(3,9-5-10-25(19,4)23(29)30)20(26)12-15(16)21-17(27)6-7-18(28)22(21)26/h13-15,19-22H,5-12H2,1-4H3,(H,29,30)/p-1/t15-,19-,20-,21-,22+,24-,25+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.562 g/mol  logS: -5.89194  SlogP: 3.7257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185722  Sterimol/B1: 4.13395  Sterimol/B2: 4.27661  Sterimol/B3: 4.668
  Sterimol/B4: 6.09999  Sterimol/L: 15.069 
 
 Surface and Volume Properties
  Accessible surface: 594.902  Positive charged surface: 387.606  Negative charged surface: 207.296  Volume: 411.875
  Hydrophobic surface: 411.676  Hydrophilic surface: 183.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01870321
IBS-ZINC02944512