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MDPI-ZINC03844923

 MMsINC code: MMs02178204
Type: Neutral
Formula: C18H20N2O6
SMILES:   O=C1Nc2c(CC1C(OCC)=O)cc1CC(C(OCC)=O)C(=O)Nc1c2
InChI:   InChI=1/C18H20N2O6/c1-3-25-17(23)11-6-9-5-10-7-12(18(24)26-4-2)16(22)20-14(10)8-13(9)19-15(11)21/h5,8,11-12H,3-4,6-7H2,1-2H3,(H,19,21)(H,20,22)/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -3.14052  SlogP: 1.03434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143069  Sterimol/B1: 2.52509  Sterimol/B2: 3.78808  Sterimol/B3: 4.11739
  Sterimol/B4: 8.10634  Sterimol/L: 14.2752 
 
 Surface and Volume Properties
  Accessible surface: 611.506  Positive charged surface: 420.614  Negative charged surface: 190.892  Volume: 321.125
  Hydrophobic surface: 390.883  Hydrophilic surface: 220.623
 
 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.