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AURORAFEINCHEMIE-ZINC03475991

 MMsINC code: MMs00456394
Type: Neutral
Formula: C24H19NO5
SMILES:   O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C24H19NO5/c1-15(25-23(27)17-8-3-2-4-9-17)24(28)29-14-18-13-21(26)30-20-12-11-16-7-5-6-10-19(16)22(18)20/h2-13,15H,14H2,1H3,(H,25,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.418 g/mol  logS: -7.33432  SlogP: 3.5039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207283  Sterimol/B1: 2.40823  Sterimol/B2: 3.98715  Sterimol/B3: 4.09862
  Sterimol/B4: 8.30082  Sterimol/L: 19.577 
 
 Surface and Volume Properties
  Accessible surface: 668.826  Positive charged surface: 347.359  Negative charged surface: 313.365  Volume: 369.875
  Hydrophobic surface: 514.313  Hydrophilic surface: 154.513
 
 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.