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MDPI-ZINC03846566

 MMsINC code: MMs02180056
Type: Neutral
Formula: C20H16N2O5
SMILES:   O1N=C(CC1c1cc2OCOc2cc1)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C20H16N2O5/c1-22-14-5-3-2-4-12(14)19(23)18(20(22)24)13-9-16(27-21-13)11-6-7-15-17(8-11)26-10-25-15/h2-8,16,23H,9-10H2,1H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.357 g/mol  logS: -4.10553  SlogP: 3.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352694  Sterimol/B1: 2.35867  Sterimol/B2: 3.70787  Sterimol/B3: 3.94538
  Sterimol/B4: 7.557  Sterimol/L: 18.6158 
 
 Surface and Volume Properties
  Accessible surface: 577.752  Positive charged surface: 374.64  Negative charged surface: 203.113  Volume: 319.5
  Hydrophobic surface: 429.888  Hydrophilic surface: 147.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.