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AURORAFEINCHEMIE-ZINC05938753

 MMsINC code: MMs00476632
Type: Neutral
Formula: C18H26N2O5
SMILES:   OC(C(NC(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)C)C(O)=O)C
InChI:   InChI=1/C18H26N2O5/c1-10(15(22)20-14(11(2)21)17(24)25)19-16(23)12-6-8-13(9-7-12)18(3,4)5/h6-11,14,21H,1-5H3,(H,19,23)(H,20,22)(H,24,25)/t10-,11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.415 g/mol  logS: -4.17088  SlogP: 1.0526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482718  Sterimol/B1: 2.11316  Sterimol/B2: 3.52805  Sterimol/B3: 3.99457
  Sterimol/B4: 7.32445  Sterimol/L: 18.8835 
 
 Surface and Volume Properties
  Accessible surface: 633.217  Positive charged surface: 398.41  Negative charged surface: 234.807  Volume: 341.5
  Hydrophobic surface: 352.724  Hydrophilic surface: 280.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00476633
AURORAFEINCHEMIE-ZINC05938753