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PUBCHEM-ZINC05487709

 MMsINC code: MMs03283617
Type: Neutral
Formula: C16H16N2O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1)cc1c(c2)cccc1
InChI:   InChI=1/C16H16N2O4/c19-7-13-14(20)15(21)16(22-13)18-8-17-11-5-9-3-1-2-4-10(9)6-12(11)18/h1-6,8,13-16,19-21H,7H2/t13-,14+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.314 g/mol  logS: -3.14106  SlogP: 0.8965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393359  Sterimol/B1: 3.23217  Sterimol/B2: 3.36801  Sterimol/B3: 4.37471
  Sterimol/B4: 4.67319  Sterimol/L: 15.766 
 
 Surface and Volume Properties
  Accessible surface: 512.652  Positive charged surface: 315.509  Negative charged surface: 186.071  Volume: 271.625
  Hydrophobic surface: 337.695  Hydrophilic surface: 174.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03283618
PUBCHEM-ZINC05487709