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NCID-ZINC05607526

 MMsINC code: MMs02480045
Type: Neutral
Formula: C21H23N3O6
SMILES:   Oc1ccccc1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(OC)=O
InChI:   InChI=1/C21H23N3O6/c1-30-19(27)13-23-21(29)16(11-14-7-3-2-4-8-14)24-18(26)12-22-20(28)15-9-5-6-10-17(15)25/h2-10,16,25H,11-13H2,1H3,(H,22,28)(H,23,29)(H,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.43 g/mol  logS: -3.75174  SlogP: 0.13867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0469794  Sterimol/B1: 2.74088  Sterimol/B2: 4.25452  Sterimol/B3: 5.01093
  Sterimol/B4: 6.44651  Sterimol/L: 21.627 
 
 Surface and Volume Properties
  Accessible surface: 695.113  Positive charged surface: 458.571  Negative charged surface: 236.543  Volume: 381.875
  Hydrophobic surface: 498.954  Hydrophilic surface: 196.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.