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PUBCHEM-ZINC02863790

MMsINC code: MMs02945785

Type: Neutral
Formula: C18H22N2O7
SMILES:   O(C(C(O)=O)C)c1ccc(cc1OC)C1NC(=O)NC(=C)C1C(OCC)=O
InChI:   InChI=1/C18H22N2O7/c1-5-26-17(23)14-9(2)19-18(24)20-15(14)11-6-7-12(13(8-11)25-4)27-10(3)16(21)22/h6-8,10,14-15H,2,5H2,1,3-4H3,(H,21,22)(H2,19,20,24)/t10-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.3213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.381 g/mol  logS: -2.99852  SlogP: 1.6895  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105063  Sterimol/B1: 2.39736  Sterimol/B2: 4.38956  Sterimol/B3: 6.13666
  Sterimol/B4: 6.53313  Sterimol/L: 18.1085 
 
 Surface and Volume Properties
  Accessible surface: 644.026  Positive charged surface: 439.274  Negative charged surface: 204.752  Volume: 341.875
  Hydrophobic surface: 355.305  Hydrophilic surface: 288.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02945786
PUBCHEM-ZINC02863790