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PUBCHEM-ZINC03794122

 MMsINC code: MMs03076351
Type: Neutral
Formula: C6H13NO4
SMILES:   OC1C(NCC1O)C(O)CO
InChI:   InChI=1/C6H13NO4/c8-2-4(10)5-6(11)3(9)1-7-5/h3-11H,1-2H2/t3-,4-,5+,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4102 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: 0.1495  Sterimol/B1: 2.47368  Sterimol/B2: 2.47442  Sterimol/B3: 3.96404
  Sterimol/B4: 4.98105  Sterimol/L: 11.2699 
 
 Surface and Volume Properties
  Accessible surface: 336.786  Positive charged surface: 262.083  Negative charged surface: 74.7037  Volume: 146.875
  Hydrophobic surface: 145.749  Hydrophilic surface: 191.037
 
 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: no related molecules available.