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PUBCHEM-ZINC02562346

 MMsINC code: MMs02901528
Type: Neutral
Formula: C6H13NO4
SMILES:   OC1C(O)C(NC1CO)CO
InChI:   InChI=1/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5+,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 1.30384  SlogP: -2.9668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186679  Sterimol/B1: 3.05675  Sterimol/B2: 3.12613  Sterimol/B3: 3.17728
  Sterimol/B4: 4.46427  Sterimol/L: 9.74646 
 
 Surface and Volume Properties
  Accessible surface: 345.153  Positive charged surface: 282.472  Negative charged surface: 62.6813  Volume: 146.125
  Hydrophobic surface: 146.12  Hydrophilic surface: 199.033
 
 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


MMs02901529
PUBCHEM-ZINC02562346