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NCID-ZINC01630422

MMsINC code: MMs02275640

Type: Neutral
Formula: C26H27NO4
SMILES:   O1c2c(cccc2)C(O)=C(C(C(C(=O)C)CN(CC=C)CC=C)c2ccccc2)C1=O
InChI:   InChI=1/C26H27NO4/c1-4-15-27(16-5-2)17-21(18(3)28)23(19-11-7-6-8-12-19)24-25(29)20-13-9-10-14-22(20)31-26(24)30/h4-14,21,23,29H,1-2,15-17H2,3H3/t21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=140.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.505 g/mol  logS: -5.14414  SlogP: 4.5377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.352149  Sterimol/B1: 2.53495  Sterimol/B2: 4.26742  Sterimol/B3: 6.02273
  Sterimol/B4: 11.8687  Sterimol/L: 13.9878 
 
 Surface and Volume Properties
  Accessible surface: 675.522  Positive charged surface: 385.863  Negative charged surface: 289.659  Volume: 417.25
  Hydrophobic surface: 505.6  Hydrophilic surface: 169.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02275641
NCID-ZINC01630422