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AURORAFEINCHEMIE-ZINC02653543

 MMsINC code: MMs00455370
Type: Neutral
Formula: C25H23NO5
SMILES:   o1cccc1C(=O)NC(C(C)C)C(OCC(=O)c1cc-2c(Cc3c-2cccc3)cc1)=O
InChI:   InChI=1/C25H23NO5/c1-15(2)23(26-24(28)22-8-5-11-30-22)25(29)31-14-21(27)18-10-9-17-12-16-6-3-4-7-19(16)20(17)13-18/h3-11,13,15,23H,12,14H2,1-2H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -7.41801  SlogP: 4.03127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233536  Sterimol/B1: 2.29473  Sterimol/B2: 3.71996  Sterimol/B3: 3.83057
  Sterimol/B4: 7.44302  Sterimol/L: 23.357 
 
 Surface and Volume Properties
  Accessible surface: 719.689  Positive charged surface: 398.537  Negative charged surface: 310  Volume: 395.875
  Hydrophobic surface: 579.338  Hydrophilic surface: 140.351
 
 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.