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ANALYTICONDISCOVERY-ZINC04222740

 MMsINC code: MMs00031245
Type: Neutral
Formula: C16H18N2O7
SMILES:   O1C2C(OCC2OCC(=O)N)C(NC(=O)c2cc3OCOc3cc2)C1
InChI:   InChI=1/C16H18N2O7/c17-13(19)6-21-12-5-23-14-9(4-22-15(12)14)18-16(20)8-1-2-10-11(3-8)25-7-24-10/h1-3,9,12,14-15H,4-7H2,(H2,17,19)(H,18,20)/t9-,12+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.327 g/mol  logS: -2.49027  SlogP: -0.8182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356695  Sterimol/B1: 3.08149  Sterimol/B2: 3.28816  Sterimol/B3: 4.12703
  Sterimol/B4: 4.87962  Sterimol/L: 20.7769 
 
 Surface and Volume Properties
  Accessible surface: 594.853  Positive charged surface: 423.659  Negative charged surface: 171.194  Volume: 302.375
  Hydrophobic surface: 357.138  Hydrophilic surface: 237.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.