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NCID-ZINC00598091

 MMsINC code: MMs02217480
Type: Neutral
Formula: C21H20N2O5
SMILES:   O1CC2N(C(c3[nH]c4c(c3C2)cccc4)c2cc(OC)c(O)c(OC)c2)C1=O
InChI:   InChI=1/C21H20N2O5/c1-26-16-7-11(8-17(27-2)20(16)24)19-18-14(9-12-10-28-21(25)23(12)19)13-5-3-4-6-15(13)22-18/h3-8,12,19,22,24H,9-10H2,1-2H3/t12-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -3.78408  SlogP: 3.45247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27137  Sterimol/B1: 2.48968  Sterimol/B2: 2.77485  Sterimol/B3: 7.08179
  Sterimol/B4: 8.58367  Sterimol/L: 14.2682 
 
 Surface and Volume Properties
  Accessible surface: 601.12  Positive charged surface: 436.478  Negative charged surface: 159.17  Volume: 342.5
  Hydrophobic surface: 475.806  Hydrophilic surface: 125.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.