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CHEMBLOCK-ZINC04074251

 MMsINC code: MMs00542046
Type: Tautomer
Formula: C25H27NO5
SMILES:   O1c2cc(ccc2OC1)C\1N(CCCCCC)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C25H27NO5/c1-3-4-5-6-13-26-22(18-11-12-19-20(14-18)31-15-30-19)21(24(28)25(26)29)23(27)17-9-7-16(2)8-10-17/h7-12,14,22,27H,3-6,13,15H2,1-2H3/b23-21+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -6.36626  SlogP: 4.82122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0825379  Sterimol/B1: 2.94822  Sterimol/B2: 3.18218  Sterimol/B3: 5.18839
  Sterimol/B4: 10.5759  Sterimol/L: 20.2266 
 
 Surface and Volume Properties
  Accessible surface: 727.845  Positive charged surface: 493.953  Negative charged surface: 233.892  Volume: 411.75
  Hydrophobic surface: 556.011  Hydrophilic surface: 171.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs00542044
CHEMBLOCK-ZINC04074251