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AURORAFEINCHEMIE-ZINC05204703

 MMsINC code: MMs00472777
Type: Neutral
Formula: C17H22N2O5
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NCC(O)=O)cccc2
InChI:   InChI=1/C17H22N2O5/c1-17(2,3)24-16(23)19-10-12-7-5-4-6-11(12)8-13(19)15(22)18-9-14(20)21/h4-7,13H,8-10H2,1-3H3,(H,18,22)(H,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.372 g/mol  logS: -2.83575  SlogP: 1.81557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124828  Sterimol/B1: 2.05289  Sterimol/B2: 3.77725  Sterimol/B3: 5.32367
  Sterimol/B4: 8.67278  Sterimol/L: 14.6768 
 
 Surface and Volume Properties
  Accessible surface: 589.419  Positive charged surface: 383.655  Negative charged surface: 205.764  Volume: 312.5
  Hydrophobic surface: 386.736  Hydrophilic surface: 202.683
 
 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


MMs00472778
AURORAFEINCHEMIE-ZINC05204703