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CHEMBLOCK-ZINC04074251

 MMsINC code: MMs00542047
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)=98.2644 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: 0.213308  Sterimol/B1: 3.21525  Sterimol/B2: 3.54005  Sterimol/B3: 6.73797
  Sterimol/B4: 8.3292  Sterimol/L: 16.9634 
 
 Surface and Volume Properties
  Accessible surface: 689.757  Positive charged surface: 462.138  Negative charged surface: 227.619  Volume: 410.625
  Hydrophobic surface: 503.383  Hydrophilic surface: 186.374
 
 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