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AURORAFEINCHEMIE-ZINC06666312

 MMsINC code: MMs00478684
Type: Neutral
Formula: C22H16N2O4
SMILES:   OC=1c2c3N(CCCc3ccc2)C(=O)C=1c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C22H16N2O4/c25-20-14-8-3-5-12-6-4-10-24(19(12)14)21(26)18(20)17-11-15(22(27)28)13-7-1-2-9-16(13)23-17/h1-3,5,7-9,11,25H,4,6,10H2,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.38 g/mol  logS: -4.65727  SlogP: 3.65207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790019  Sterimol/B1: 3.05425  Sterimol/B2: 3.90333  Sterimol/B3: 4.51224
  Sterimol/B4: 6.15293  Sterimol/L: 16.2594 
 
 Surface and Volume Properties
  Accessible surface: 577.703  Positive charged surface: 348.983  Negative charged surface: 223.804  Volume: 332.75
  Hydrophobic surface: 423.342  Hydrophilic surface: 154.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00478685
AURORAFEINCHEMIE-ZINC06666312