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NCID-ZINC04538597

 MMsINC code: MMs02390830
Type: Neutral
Formula: C20H20N2O8
SMILES:   O(CCCCOC(=O)Nc1ccc(cc1)C(O)=O)C(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C20H20N2O8/c23-17(24)13-3-7-15(8-4-13)21-19(27)29-11-1-2-12-30-20(28)22-16-9-5-14(6-10-16)18(25)26/h3-10H,1-2,11-12H2,(H,21,27)(H,22,28)(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.386 g/mol  logS: -4.07938  SlogP: 3.6604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00576531  Sterimol/B1: 2.1813  Sterimol/B2: 3.05054  Sterimol/B3: 3.34245
  Sterimol/B4: 5.21205  Sterimol/L: 26.9073 
 
 Surface and Volume Properties
  Accessible surface: 734.204  Positive charged surface: 456.642  Negative charged surface: 277.562  Volume: 369.75
  Hydrophobic surface: 420.485  Hydrophilic surface: 313.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02390831
NCID-ZINC04538597