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PUBCHEM-ZINC05487715

 MMsINC code: MMs03283625
Type: Neutral
Formula: C16H16N2O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1)c1c(cc2)cccc1
InChI:   InChI=1/C16H16N2O4/c19-7-12-14(20)15(21)16(22-12)18-8-17-13-10-4-2-1-3-9(10)5-6-11(13)18/h1-6,8,12,14-16,19-21H,7H2/t12-,14+,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.356 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: 0.0616374  Sterimol/B1: 3.56959  Sterimol/B2: 4.03656  Sterimol/B3: 4.04265
  Sterimol/B4: 4.2862  Sterimol/L: 15.8972 
 
 Surface and Volume Properties
  Accessible surface: 518.44  Positive charged surface: 337.771  Negative charged surface: 169.598  Volume: 273.125
  Hydrophobic surface: 362.81  Hydrophilic surface: 155.63
 
 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


MMs03283626
PUBCHEM-ZINC05487715