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PUBCHEM-ZINC04830583

 MMsINC code: MMs03176741
Type: Neutral
Formula: C15H20N2O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2cc(C)c(cc2nc1OC)C
InChI:   InChI=1/C15H20N2O5/c1-7-4-9-10(5-8(7)2)17(15(16-9)21-3)14-13(20)12(19)11(6-18)22-14/h4-5,11-14,18-20H,6H2,1-3H3/t11-,12+,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.334 g/mol  logS: -2.86314  SlogP: 0.36874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516119  Sterimol/B1: 2.8267  Sterimol/B2: 4.01918  Sterimol/B3: 4.64726
  Sterimol/B4: 6.10779  Sterimol/L: 14.619 
 
 Surface and Volume Properties
  Accessible surface: 518.851  Positive charged surface: 382.253  Negative charged surface: 136.598  Volume: 282.375
  Hydrophobic surface: 358.861  Hydrophilic surface: 159.99
 
 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


MMs03176742
PUBCHEM-ZINC04830583