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PUBCHEM-ZINC01476141

 MMsINC code: MMs02811622
Type: Ionized
Formula: C23H21N2O5-
SMILES:   O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(=O)NCc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C23H22N2O5/c26-20(24-13-14-6-8-15(9-7-14)23(29)30)16-10-11-18-19(12-16)22(28)25(21(18)27)17-4-2-1-3-5-17/h6-12,17H,1-5,13H2,(H,24,26)(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.43 g/mol  logS: -5.54975  SlogP: 2.1752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441747  Sterimol/B1: 2.38449  Sterimol/B2: 4.89576  Sterimol/B3: 5.14037
  Sterimol/B4: 5.23924  Sterimol/L: 21.2305 
 
 Surface and Volume Properties
  Accessible surface: 679.265  Positive charged surface: 393.414  Negative charged surface: 285.851  Volume: 376
  Hydrophobic surface: 472.448  Hydrophilic surface: 206.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02811621
PUBCHEM-ZINC01476141