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PUBCHEM-ZINC03766479

 MMsINC code: MMs03074907
Type: Tautomer
Formula: C22H24N2O5
SMILES:   O(C)c1ccc(cc1)C(=O)C1C(N(CCNCCO)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C22H24N2O5/c1-29-17-9-7-16(8-10-17)20(26)18-19(15-5-3-2-4-6-15)24(22(28)21(18)27)13-11-23-12-14-25/h2-10,18-19,23,25H,11-14H2,1H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.37572  SlogP: 1.3241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146354  Sterimol/B1: 1.99487  Sterimol/B2: 4.54079  Sterimol/B3: 6.2045
  Sterimol/B4: 7.54958  Sterimol/L: 17.7977 
 
 Surface and Volume Properties
  Accessible surface: 654.107  Positive charged surface: 451.373  Negative charged surface: 202.733  Volume: 376.25
  Hydrophobic surface: 476.745  Hydrophilic surface: 177.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03074904
PUBCHEM-ZINC03766479