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NCID-ZINC01580085

 MMsINC code: MMs02237761
Type: Neutral
Formula: C20H19NO7
SMILES:   O1C(c2c(c(OC)c(OC)cc2)C1=O)C(=O)NCCc1cc2OCOc2cc1
InChI:   InChI=1/C20H19NO7/c1-24-14-6-4-12-16(18(14)25-2)20(23)28-17(12)19(22)21-8-7-11-3-5-13-15(9-11)27-10-26-13/h3-6,9,17H,7-8,10H2,1-2H3,(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.372 g/mol  logS: -3.94681  SlogP: 2.09837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655174  Sterimol/B1: 2.12592  Sterimol/B2: 3.12823  Sterimol/B3: 4.62885
  Sterimol/B4: 8.37923  Sterimol/L: 18.9032 
 
 Surface and Volume Properties
  Accessible surface: 642.837  Positive charged surface: 451.918  Negative charged surface: 190.919  Volume: 345.25
  Hydrophobic surface: 471.195  Hydrophilic surface: 171.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.