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ENAMINE-ZINC04247202

 MMsINC code: MMs01536961
Type: Neutral
Formula: C23H24N2O5
SMILES:   o1cccc1CNc1ccccc1C(OC(C(=O)NCc1ccc(OC)cc1)C)=O
InChI:   InChI=1/C23H24N2O5/c1-16(22(26)25-14-17-9-11-18(28-2)12-10-17)30-23(27)20-7-3-4-8-21(20)24-15-19-6-5-13-29-19/h3-13,16,24H,14-15H2,1-2H3,(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -5.4006  SlogP: 4.2948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436868  Sterimol/B1: 1.98134  Sterimol/B2: 5.66873  Sterimol/B3: 6.06586
  Sterimol/B4: 7.67476  Sterimol/L: 19.6129 
 
 Surface and Volume Properties
  Accessible surface: 741.113  Positive charged surface: 454.947  Negative charged surface: 286.166  Volume: 395.25
  Hydrophobic surface: 619.18  Hydrophilic surface: 121.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.