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AURORAFEINCHEMIE-ZINC05203789

 MMsINC code: MMs00472757
Type: Neutral
Formula: C22H15NO4
SMILES:   O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C22H15NO4/c24-20-15-10-5-4-9-14(15)18-16(20)11-6-12-17(18)21(25)23-19(22(26)27)13-7-2-1-3-8-13/h1-12,19H,(H,23,25)(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.365 g/mol  logS: -6.14844  SlogP: 3.5492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131243  Sterimol/B1: 2.23115  Sterimol/B2: 5.00564  Sterimol/B3: 6.51708
  Sterimol/B4: 6.97629  Sterimol/L: 15.008 
 
 Surface and Volume Properties
  Accessible surface: 595.304  Positive charged surface: 298.06  Negative charged surface: 285.543  Volume: 330.5
  Hydrophobic surface: 446.775  Hydrophilic surface: 148.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00472758
AURORAFEINCHEMIE-ZINC05203789