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AURORAFEINCHEMIE-ZINC04086236

 MMsINC code: MMs00468210
Type: Neutral
Formula: C22H22N2O5
SMILES:   O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(CC(C)C)C(=O)NCC(O)=O
InChI:   InChI=1/C22H22N2O5/c1-12(2)10-17(22(29)23-11-18(25)26)24-21(28)16-9-5-8-15-19(16)13-6-3-4-7-14(13)20(15)27/h3-9,12,17H,10-11H2,1-2H3,(H,23,29)(H,24,28)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -6.11253  SlogP: 2.2433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213048  Sterimol/B1: 2.26422  Sterimol/B2: 2.71241  Sterimol/B3: 6.64252
  Sterimol/B4: 8.53755  Sterimol/L: 17.4088 
 
 Surface and Volume Properties
  Accessible surface: 657.928  Positive charged surface: 379.756  Negative charged surface: 267.232  Volume: 365.375
  Hydrophobic surface: 417.617  Hydrophilic surface: 240.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00468211
AURORAFEINCHEMIE-ZINC04086236