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CHEMSTAR-ZINC04182208

 MMsINC code: MMs01111014
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+/m0/s1

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Potential Energy
Epot(MMFF94)=124.792 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: 0.170608  Sterimol/B1: 3.22431  Sterimol/B2: 5.39932  Sterimol/B3: 5.50473
  Sterimol/B4: 9.59006  Sterimol/L: 15.4492 
 
 Surface and Volume Properties
  Accessible surface: 680.76  Positive charged surface: 351.393  Negative charged surface: 329.367  Volume: 414.625
  Hydrophobic surface: 584.098  Hydrophilic surface: 96.662
 
 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.