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PUBCHEM-ZINC04824011

 MMsINC code: MMs03175623
Type: Neutral
Formula: C14H18N2O5
SMILES:   O1C(CO)C(O)CC1n1c2cc(OC)c(OC)cc2nc1
InChI:   InChI=1/C14H18N2O5/c1-19-11-3-8-9(4-12(11)20-2)16(7-15-8)14-5-10(18)13(6-17)21-14/h3-4,7,10,13-14,17-18H,5-6H2,1-2H3/t10-,13+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.307 g/mol  logS: -1.76825  SlogP: 0.7897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065498  Sterimol/B1: 2.85246  Sterimol/B2: 3.42051  Sterimol/B3: 3.77396
  Sterimol/B4: 7.08856  Sterimol/L: 15.7853 
 
 Surface and Volume Properties
  Accessible surface: 527.694  Positive charged surface: 418.031  Negative charged surface: 109.663  Volume: 268.875
  Hydrophobic surface: 371.016  Hydrophilic surface: 156.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.