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IBS-ZINC04729768

 MMsINC code: MMs01890095
Type: Neutral
Formula: C23H25NO5
SMILES:   O=C1C(C(OCC)=O)C(NC(C1C(OCC)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25NO5/c1-3-28-22(26)17-19(15-11-7-5-8-12-15)24-20(16-13-9-6-10-14-16)18(21(17)25)23(27)29-4-2/h5-14,17-20,24H,3-4H2,1-2H3/t17-,18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -4.35719  SlogP: 3.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114256  Sterimol/B1: 2.21436  Sterimol/B2: 3.03809  Sterimol/B3: 4.70902
  Sterimol/B4: 10.4218  Sterimol/L: 15.53 
 
 Surface and Volume Properties
  Accessible surface: 656.924  Positive charged surface: 427.39  Negative charged surface: 229.534  Volume: 377.375
  Hydrophobic surface: 533.721  Hydrophilic surface: 123.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.