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AURORAFEINCHEMIE-ZINC02124341

 MMsINC code: MMs00450932
Type: Neutral
Formula: C23H23NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(Cc3ccccc3)C(OC)=O)C)c2)C(=CC1=O)C
InChI:   InChI=1/C23H23NO6/c1-14-11-21(25)30-20-13-17(9-10-18(14)20)29-15(2)22(26)24-19(23(27)28-3)12-16-7-5-4-6-8-16/h4-11,13,15,19H,12H2,1-3H3,(H,24,26)/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -5.8891  SlogP: 2.67667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760133  Sterimol/B1: 3.45706  Sterimol/B2: 6.14993  Sterimol/B3: 6.35734
  Sterimol/B4: 6.56171  Sterimol/L: 17.7957 
 
 Surface and Volume Properties
  Accessible surface: 691.68  Positive charged surface: 414.436  Negative charged surface: 277.244  Volume: 388.75
  Hydrophobic surface: 544.082  Hydrophilic surface: 147.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.