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CHEMDIV-ZINC02952272

MMsINC code: MMs00897400

Type: Neutral
Formula: C16H18N2O6
SMILES:   O=C1N(CCCCCC(O)=O)C(=O)Nc2c1ccc(c2)C(OC)=O
InChI:   InChI=1/C16H18N2O6/c1-24-15(22)10-6-7-11-12(9-10)17-16(23)18(14(11)21)8-4-2-3-5-13(19)20/h6-7,9H,2-5,8H2,1H3,(H,17,23)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=18.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.328 g/mol  logS: -2.69671  SlogP: 2.1059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414684  Sterimol/B1: 2.45403  Sterimol/B2: 3.11541  Sterimol/B3: 4.31889
  Sterimol/B4: 5.58568  Sterimol/L: 20.5204 
 
 Surface and Volume Properties
  Accessible surface: 591.104  Positive charged surface: 399.889  Negative charged surface: 191.215  Volume: 300.125
  Hydrophobic surface: 358.844  Hydrophilic surface: 232.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00897401
CHEMDIV-ZINC02952272