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PUBCHEM-ZINC05856294

 MMsINC code: MMs03419832
Type: Neutral
Formula: C18H19NO9
SMILES:   O(C(=O)C)c1cc(ccc1OC(=O)C)\C=C/C(OCC(NC(=O)C)C(O)=O)=O
InChI:   InChI=1/C18H19NO9/c1-10(20)19-14(18(24)25)9-26-17(23)7-5-13-4-6-15(27-11(2)21)16(8-13)28-12(3)22/h4-8,14H,9H2,1-3H3,(H,19,20)(H,24,25)/b7-5-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.348 g/mol  logS: -3.15524  SlogP: 0.6829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140199  Sterimol/B1: 3.85122  Sterimol/B2: 5.0617  Sterimol/B3: 5.46288
  Sterimol/B4: 5.61871  Sterimol/L: 17.6126 
 
 Surface and Volume Properties
  Accessible surface: 672.498  Positive charged surface: 394.59  Negative charged surface: 277.908  Volume: 346.375
  Hydrophobic surface: 452.558  Hydrophilic surface: 219.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03419833
PUBCHEM-ZINC05856294