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PUBCHEM-ZINC06691879

 MMsINC code: MMs03839435
Type: Ionized
Formula: C10H19NO6
SMILES:   O1C(O)(C[NH+]2CCOCC2)C([O-])C(O)C1CO
InChI:   InChI=1/C10H18NO6/c12-5-7-8(13)9(14)10(15,17-7)6-11-1-3-16-4-2-11/h7-9,12-13,15H,1-6H2/q-1/p+1/t7-,8+,9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.263 g/mol  logS: 0.63568  SlogP: -3.8588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130932  Sterimol/B1: 3.12843  Sterimol/B2: 3.43857  Sterimol/B3: 3.64156
  Sterimol/B4: 5.79704  Sterimol/L: 12.2659 
 
 Surface and Volume Properties
  Accessible surface: 432.121  Positive charged surface: 339.836  Negative charged surface: 92.2855  Volume: 222.875
  Hydrophobic surface: 277.463  Hydrophilic surface: 154.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs03839434
PUBCHEM-ZINC06691879