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AURORAFEINCHEMIE-ZINC03081644

 MMsINC code: MMs00455561
Type: Neutral
Formula: C25H23NO5
SMILES:   O(C(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)CC(=O)c1ccccc1
InChI:   InChI=1/C25H23NO5/c27-23(21-14-8-3-9-15-21)18-30-24(28)22(16-19-10-4-1-5-11-19)26-25(29)31-17-20-12-6-2-7-13-20/h1-15,22H,16-18H2,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -5.94462  SlogP: 4.21657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300268  Sterimol/B1: 2.50185  Sterimol/B2: 3.45385  Sterimol/B3: 3.52145
  Sterimol/B4: 9.97232  Sterimol/L: 21.1549 
 
 Surface and Volume Properties
  Accessible surface: 729.152  Positive charged surface: 411.673  Negative charged surface: 317.478  Volume: 404.75
  Hydrophobic surface: 614.84  Hydrophilic surface: 114.312
 
 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.