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CHEMBRIDGE-ZINC01010608

 MMsINC code: MMs00651845
Type: Neutral
Formula: C22H20N2O5
SMILES:   O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C22H20N2O5/c25-19(23-15-6-4-5-14(11-15)22(28)29)13-9-10-17-18(12-13)21(27)24(20(17)26)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,23,25)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.411 g/mol  logS: -5.34526  SlogP: 3.5658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246638  Sterimol/B1: 2.85402  Sterimol/B2: 3.19513  Sterimol/B3: 3.88835
  Sterimol/B4: 6.31956  Sterimol/L: 20.4485 
 
 Surface and Volume Properties
  Accessible surface: 642.741  Positive charged surface: 384.626  Negative charged surface: 258.115  Volume: 357.5
  Hydrophobic surface: 441.587  Hydrophilic surface: 201.154
 
 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


MMs00651846
CHEMBRIDGE-ZINC01010608