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PUBCHEM-ZINC06520360

 MMsINC code: MMs03778832
Type: Neutral
Formula: C13H18N2O4
SMILES:   Oc1c(\C=N\C(C(C)C)C(O)=O)c(cnc1C)CO
InChI:   InChI=1/C13H18N2O4/c1-7(2)11(13(18)19)15-5-10-9(6-16)4-14-8(3)12(10)17/h4-5,7,11,16-17H,6H2,1-3H3,(H,18,19)/b15-5+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -0.67667  SlogP: 1.38242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977513  Sterimol/B1: 1.996  Sterimol/B2: 3.25245  Sterimol/B3: 4.13823
  Sterimol/B4: 8.58817  Sterimol/L: 12.7262 
 
 Surface and Volume Properties
  Accessible surface: 494.238  Positive charged surface: 365.274  Negative charged surface: 128.963  Volume: 254.875
  Hydrophobic surface: 288.779  Hydrophilic surface: 205.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03778833
PUBCHEM-ZINC06520360