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AURORAFEINCHEMIE-ZINC04084312

 MMsINC code: MMs00467736
Type: Neutral
Formula: C22H22N2O5
SMILES:   O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(C(C)C)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C22H22N2O5/c1-11(2)18(21(27)23-12(3)22(28)29)24-20(26)16-10-6-9-15-17(16)13-7-4-5-8-14(13)19(15)25/h4-12,18H,1-3H3,(H,23,27)(H,24,26)(H,28,29)/t12-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -5.61107  SlogP: 2.2417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131957  Sterimol/B1: 2.19708  Sterimol/B2: 3.85111  Sterimol/B3: 6.68253
  Sterimol/B4: 7.42572  Sterimol/L: 17.6257 
 
 Surface and Volume Properties
  Accessible surface: 652.321  Positive charged surface: 365.66  Negative charged surface: 275.421  Volume: 369.25
  Hydrophobic surface: 411.42  Hydrophilic surface: 240.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00467737
AURORAFEINCHEMIE-ZINC04084312