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NCID-ZINC01630307

 MMsINC code: MMs02275564
Type: Tautomer
Formula: C27H21NO6
SMILES:   O1c2c(cccc2)C(O)=C(C(C/C(/O)=C\C(=O)C(=O)Nc2ccccc2)c2ccccc2)
C1=O
InChI:   InChI=1/C27H21NO6/c29-19(16-22(30)26(32)28-18-11-5-2-6-12-18)15-21(17-9-3-1-4-10-17)24-25(31)20-13-7-8-14-23(20)34-27(24)33/h1-14,16,21,29,31H,15H2,(H,28,32)/b19-16+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.466 g/mol  logS: -6.5482  SlogP: 4.6983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0943332  Sterimol/B1: 2.20809  Sterimol/B2: 3.39444  Sterimol/B3: 5.16376
  Sterimol/B4: 11.2885  Sterimol/L: 17.0375 
 
 Surface and Volume Properties
  Accessible surface: 714.041  Positive charged surface: 401.582  Negative charged surface: 312.459  Volume: 416.375
  Hydrophobic surface: 564.182  Hydrophilic surface: 149.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02275560
NCID-ZINC01630307