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AURORAFEINCHEMIE-ZINC06778989

 MMsINC code: MMs00481247
Type: Neutral
Formula: C23H26N2O4
SMILES:   o1nc(C)c(COC(=O)C(NC(=O)Cc2c3c(ccc2)cccc3)C(C)C)c1C
InChI:   InChI=1/C23H26N2O4/c1-14(2)22(23(27)28-13-20-15(3)25-29-16(20)4)24-21(26)12-18-10-7-9-17-8-5-6-11-19(17)18/h5-11,14,22H,12-13H2,1-4H3,(H,24,26)/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -5.65031  SlogP: 4.13771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592841  Sterimol/B1: 3.24924  Sterimol/B2: 3.57582  Sterimol/B3: 4.17424
  Sterimol/B4: 6.9522  Sterimol/L: 18.1062 
 
 Surface and Volume Properties
  Accessible surface: 681.289  Positive charged surface: 401.454  Negative charged surface: 271.83  Volume: 386.375
  Hydrophobic surface: 569.138  Hydrophilic surface: 112.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.