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PEAKDALE-ZINC01495964

 MMsINC code: MMs02609695
Type: Neutral
Formula: C18H20N2O6
SMILES:   O1CCc2cc(ccc12)C(Oc1nc(OC)cc(OC)n1)C(OCC)=O
InChI:   InChI=1/C18H20N2O6/c1-4-24-17(21)16(12-5-6-13-11(9-12)7-8-25-13)26-18-19-14(22-2)10-15(20-18)23-3/h5-6,9-10,16H,4,7-8H2,1-3H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -4.40067  SlogP: 2.20737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18918  Sterimol/B1: 2.3034  Sterimol/B2: 2.90389  Sterimol/B3: 6.07069
  Sterimol/B4: 9.37651  Sterimol/L: 15.5164 
 
 Surface and Volume Properties
  Accessible surface: 645.713  Positive charged surface: 482.373  Negative charged surface: 163.34  Volume: 330.75
  Hydrophobic surface: 524.372  Hydrophilic surface: 121.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.