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NCID-ZINC04715035

 MMsINC code: MMs02395975
Type: Neutral
Formula: C14H20N2O7
SMILES:   OC(C(O)C(O)C(O)C(O)C(O)CO)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H20N2O7/c17-5-8(18)9(19)10(20)11(21)12(22)13(23)14-15-6-3-1-2-4-7(6)16-14/h1-4,8-13,17-23H,5H2,(H,15,16)/t8-,9-,10-,11+,12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.321 g/mol  logS: -0.19218  SlogP: -2.5114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625834  Sterimol/B1: 2.91102  Sterimol/B2: 3.44716  Sterimol/B3: 4.35161
  Sterimol/B4: 5.1623  Sterimol/L: 18.6005 
 
 Surface and Volume Properties
  Accessible surface: 558.559  Positive charged surface: 357.963  Negative charged surface: 200.596  Volume: 288
  Hydrophobic surface: 278.453  Hydrophilic surface: 280.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.