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CHEMDIV-ZINC06876177

 MMsINC code: MMs01051366
Type: Neutral
Formula: C18H20N2O5
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)COCC(=O)NC1CCCC1
InChI:   InChI=1/C18H20N2O5/c21-18(19-13-3-1-2-4-13)10-22-9-14-8-16(25-20-14)12-5-6-15-17(7-12)24-11-23-15/h5-8,13H,1-4,9-11H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.367 g/mol  logS: -3.77912  SlogP: 2.9121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209867  Sterimol/B1: 3.41471  Sterimol/B2: 3.48455  Sterimol/B3: 3.57549
  Sterimol/B4: 6.22828  Sterimol/L: 20.7634 
 
 Surface and Volume Properties
  Accessible surface: 623.746  Positive charged surface: 425.974  Negative charged surface: 197.771  Volume: 318.125
  Hydrophobic surface: 487.829  Hydrophilic surface: 135.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.