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CHEMSTAR-ZINC04182207

 MMsINC code: MMs01111013
Type: Neutral
Formula: C28H21NO5
SMILES:   O1C2(C3C(C1c1ccccc1)C(=O)N(c1cccc(C)c1C)C3=O)C(=O)c1c(cccc1)
C2=O
InChI:   InChI=1/C28H21NO5/c1-15-9-8-14-20(16(15)2)29-26(32)21-22(27(29)33)28(34-23(21)17-10-4-3-5-11-17)24(30)18-12-6-7-13-19(18)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23+/m1/s1

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Potential Energy
Epot(MMFF94)=152.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.478 g/mol  logS: -6.77686  SlogP: 4.09404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166525  Sterimol/B1: 4.05206  Sterimol/B2: 5.67687  Sterimol/B3: 6.3495
  Sterimol/B4: 8.39897  Sterimol/L: 15.1954 
 
 Surface and Volume Properties
  Accessible surface: 692.897  Positive charged surface: 343.811  Negative charged surface: 349.087  Volume: 415.5
  Hydrophobic surface: 580.904  Hydrophilic surface: 111.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.