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PUBCHEM-ZINC05487708

 MMsINC code: MMs03283615
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)=101.745 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: 0.0640113  Sterimol/B1: 3.61653  Sterimol/B2: 3.78424  Sterimol/B3: 4.2106
  Sterimol/B4: 4.79338  Sterimol/L: 16.0265 
 
 Surface and Volume Properties
  Accessible surface: 518.912  Positive charged surface: 334.429  Negative charged surface: 173.411  Volume: 273.25
  Hydrophobic surface: 358.643  Hydrophilic surface: 160.269
 
 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


MMs03283616
PUBCHEM-ZINC05487708