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AURORAFEINCHEMIE-ZINC04000229

 MMsINC code: MMs00460494
Type: Neutral
Formula: C18H24N2O5
SMILES:   O(C)c1cc(OC)cc2n(C)c(cc12)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C18H24N2O5/c1-10(2)6-13(18(22)23)19-17(21)15-9-12-14(20(15)3)7-11(24-4)8-16(12)25-5/h7-10,13H,6H2,1-5H3,(H,19,21)(H,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -3.52386  SlogP: 2.7838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900714  Sterimol/B1: 3.08638  Sterimol/B2: 3.31087  Sterimol/B3: 6.18867
  Sterimol/B4: 7.6633  Sterimol/L: 17.0174 
 
 Surface and Volume Properties
  Accessible surface: 625.793  Positive charged surface: 452.148  Negative charged surface: 168.482  Volume: 335.125
  Hydrophobic surface: 452.208  Hydrophilic surface: 173.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00460495
AURORAFEINCHEMIE-ZINC04000229