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PUBCHEM-ZINC05997922

 MMsINC code: MMs03481956
Type: Neutral
Formula: C12H18N2O6
SMILES:   O1C(COC)C(OC)C(OC)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C12H18N2O6/c1-17-6-7-9(18-2)10(19-3)11(20-7)14-5-4-8(15)13-12(14)16/h4-5,7,9-11H,6H2,1-3H3,(H,13,15,16)/t7-,9+,10+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.284 g/mol  logS: -0.90719  SlogP: -0.5468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16112  Sterimol/B1: 2.48807  Sterimol/B2: 3.43595  Sterimol/B3: 4.13864
  Sterimol/B4: 7.4061  Sterimol/L: 13.613 
 
 Surface and Volume Properties
  Accessible surface: 492.478  Positive charged surface: 393.151  Negative charged surface: 99.3271  Volume: 255.25
  Hydrophobic surface: 372.163  Hydrophilic surface: 120.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.