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PUBCHEM-ZINC06614435

 MMsINC code: MMs03819565
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC1C(O)C(NC(=O)C)CNC1CO
InChI:   InChI=1/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.92137  SlogP: -2.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876035  Sterimol/B1: 3.08535  Sterimol/B2: 3.12772  Sterimol/B3: 3.31403
  Sterimol/B4: 4.53259  Sterimol/L: 13.0127 
 
 Surface and Volume Properties
  Accessible surface: 405.25  Positive charged surface: 311.648  Negative charged surface: 93.602  Volume: 187
  Hydrophobic surface: 213.497  Hydrophilic surface: 191.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03819566
PUBCHEM-ZINC06614435