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PUBCHEM-ZINC06522468

 MMsINC code: MMs03780773
Type: Neutral
Formula: C18H20N2O6
SMILES:   O1C(CCC1N1C=C(CO)C(=O)NC1=O)COC(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H20N2O6/c1-11-2-4-12(5-3-11)17(23)25-10-14-6-7-15(26-14)20-8-13(9-21)16(22)19-18(20)24/h2-5,8,14-15,21H,6-7,9-10H2,1H3,(H,19,22,24)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=39.7659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -3.33985  SlogP: 1.08492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732247  Sterimol/B1: 2.6567  Sterimol/B2: 3.2189  Sterimol/B3: 4.75399
  Sterimol/B4: 7.69131  Sterimol/L: 18.0113 
 
 Surface and Volume Properties
  Accessible surface: 630.654  Positive charged surface: 406.581  Negative charged surface: 224.073  Volume: 327.25
  Hydrophobic surface: 425.998  Hydrophilic surface: 204.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.