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PUBCHEM-ZINC06793093

 MMsINC code: MMs03861378
Type: Neutral
Formula: C12H24N2O7
SMILES:   O(C(C(NC(=O)C(=O)N)COC)C(OC)C(OC)CO)C
InChI:   InChI=1/C12H24N2O7/c1-18-6-7(14-12(17)11(13)16)9(20-3)10(21-4)8(5-15)19-2/h7-10,15H,5-6H2,1-4H3,(H2,13,16)(H,14,17)/t7-,8+,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.331 g/mol  logS: -0.40969  SlogP: -2.3598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224329  Sterimol/B1: 2.16616  Sterimol/B2: 2.51823  Sterimol/B3: 7.33919
  Sterimol/B4: 7.70545  Sterimol/L: 14.2213 
 
 Surface and Volume Properties
  Accessible surface: 545.433  Positive charged surface: 454.055  Negative charged surface: 91.3783  Volume: 288.25
  Hydrophobic surface: 340.899  Hydrophilic surface: 204.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.