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IFLAB-ZINC05300076

 MMsINC code: MMs02090605
Type: Neutral
Formula: C21H24N2O5
SMILES:   O1CCCC1CNC(=O)C(=O)c1[nH]c(C)c(C(OCC)=O)c1-c1ccccc1
InChI:   InChI=1/C21H24N2O5/c1-3-27-21(26)16-13(2)23-18(17(16)14-8-5-4-6-9-14)19(24)20(25)22-12-15-10-7-11-28-15/h4-6,8-9,15,23H,3,7,10-12H2,1-2H3,(H,22,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.60223  SlogP: 2.64472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417886  Sterimol/B1: 2.1332  Sterimol/B2: 5.0081  Sterimol/B3: 5.06278
  Sterimol/B4: 7.39977  Sterimol/L: 19.9259 
 
 Surface and Volume Properties
  Accessible surface: 686.417  Positive charged surface: 465.73  Negative charged surface: 220.688  Volume: 368.875
  Hydrophobic surface: 536.758  Hydrophilic surface: 149.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.