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AURORAFEINCHEMIE-ZINC06666249

 MMsINC code: MMs00478597
Type: Neutral
Formula: C21H23NO4
SMILES:   OC1(c2cc(cc(C(C)(C)C)c2O)C)C(=O)c2c(N(C)C1=O)cccc2
InChI:   InChI=1/C21H23NO4/c1-12-10-14(20(2,3)4)17(23)15(11-12)21(26)18(24)13-8-6-7-9-16(13)22(5)19(21)25/h6-11,23,26H,1-5H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=131.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -5.31819  SlogP: 3.35652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231681  Sterimol/B1: 2.08044  Sterimol/B2: 3.11896  Sterimol/B3: 6.21554
  Sterimol/B4: 8.32703  Sterimol/L: 13.6115 
 
 Surface and Volume Properties
  Accessible surface: 571.457  Positive charged surface: 358.76  Negative charged surface: 212.697  Volume: 341.875
  Hydrophobic surface: 422.569  Hydrophilic surface: 148.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.