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CHEMBRIDGE-ZINC00983400

 MMsINC code: MMs00649543
Type: Neutral
Formula: C18H18N2O6
SMILES:   O=C1N(C(C(O)c2ccc([N+](=O)[O-])cc2)CO)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C18H18N2O6/c21-8-13(16(22)9-3-5-12(6-4-9)20(25)26)19-17(23)14-10-1-2-11(7-10)15(14)18(19)24/h1-6,10-11,13-16,21-22H,7-8H2/t10-,11+,13-,14+,15-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.35 g/mol  logS: -2.69096  SlogP: 0.8917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236684  Sterimol/B1: 2.31605  Sterimol/B2: 5.65371  Sterimol/B3: 5.65646
  Sterimol/B4: 6.75415  Sterimol/L: 11.8898 
 
 Surface and Volume Properties
  Accessible surface: 519.348  Positive charged surface: 301.129  Negative charged surface: 218.219  Volume: 310.625
  Hydrophobic surface: 280.763  Hydrophilic surface: 238.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.