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IBS-ZINC02093739

 MMsINC code: MMs01782961
Type: Neutral
Formula: C26H25NO4
SMILES:   O1c2c(C3=C(CCCC3)C1=O)ccc(OCC(=O)c1c3c(n(C)c1C)cccc3)c2C
InChI:   InChI=1/C26H25NO4/c1-15-23(13-12-18-17-8-4-5-9-19(17)26(29)31-25(15)18)30-14-22(28)24-16(2)27(3)21-11-7-6-10-20(21)24/h6-7,10-13H,4-5,8-9,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -6.85415  SlogP: 5.66264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00970255  Sterimol/B1: 1.99714  Sterimol/B2: 2.93073  Sterimol/B3: 2.98101
  Sterimol/B4: 9.56948  Sterimol/L: 19.5474 
 
 Surface and Volume Properties
  Accessible surface: 685.891  Positive charged surface: 437.76  Negative charged surface: 242.846  Volume: 405.25
  Hydrophobic surface: 597.327  Hydrophilic surface: 88.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.