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PUBCHEM-ZINC03766479

 MMsINC code: MMs03074908
Type: Tautomer
Formula: C22H24N2O5
SMILES:   O(C)c1ccc(cc1)/C(/O)=C/1\C(N(CCNCCO)C(=O)C\1=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/h2-10,19,23,25-26H,11-14H2,1H3/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.47738  SlogP: 1.7943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0900763  Sterimol/B1: 2.94684  Sterimol/B2: 3.03279  Sterimol/B3: 5.5722
  Sterimol/B4: 8.531  Sterimol/L: 19.9989 
 
 Surface and Volume Properties
  Accessible surface: 677.119  Positive charged surface: 457.734  Negative charged surface: 219.385  Volume: 378.125
  Hydrophobic surface: 512.551  Hydrophilic surface: 164.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03074904
PUBCHEM-ZINC03766479