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PUBCHEM-ZINC04651254

 MMsINC code: MMs03146409
Type: Neutral
Formula: C22H29NO7
SMILES:   O(C(=O)c1cc(cc(NC(=O)C2CCCCC2C(O)=O)c1)C(OC(C)C)=O)C(C)C
InChI:   InChI=1/C22H29NO7/c1-12(2)29-21(27)14-9-15(22(28)30-13(3)4)11-16(10-14)23-19(24)17-7-5-6-8-18(17)20(25)26/h9-13,17-18H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.474 g/mol  logS: -4.75089  SlogP: 3.6465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389806  Sterimol/B1: 2.51996  Sterimol/B2: 2.83287  Sterimol/B3: 4.18276
  Sterimol/B4: 10.3224  Sterimol/L: 18.0066 
 
 Surface and Volume Properties
  Accessible surface: 738.816  Positive charged surface: 501.415  Negative charged surface: 237.401  Volume: 398.625
  Hydrophobic surface: 489.578  Hydrophilic surface: 249.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs03146410
PUBCHEM-ZINC04651254