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PUBCHEM-ZINC06160438

 MMsINC code: MMs03571687
Type: Neutral
Formula: C23H24N2O5
SMILES:   O1CCOc2c1cc(cc2)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C23H24N2O5/c1-24(2)10-11-25-20(15-6-4-3-5-7-15)19(22(27)23(25)28)21(26)16-8-9-17-18(14-16)30-13-12-29-17/h3-9,14,19-20H,10-13H2,1-2H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -3.90843  SlogP: 2.0664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094844  Sterimol/B1: 3.28757  Sterimol/B2: 4.47221  Sterimol/B3: 6.01199
  Sterimol/B4: 7.78532  Sterimol/L: 18.3373 
 
 Surface and Volume Properties
  Accessible surface: 672.439  Positive charged surface: 460.653  Negative charged surface: 211.786  Volume: 388.625
  Hydrophobic surface: 555.101  Hydrophilic surface: 117.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs03571688
PUBCHEM-ZINC06160438