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PUBCHEM-ZINC06487536

 MMsINC code: MMs03762376
Type: Neutral
Formula: C6H13NO3
SMILES:   OC1C(NCC1O)C(O)C
InChI:   InChI=1/C6H13NO3/c1-3(8)5-6(10)4(9)2-7-5/h3-10H,2H2,1H3/t3-,4-,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=62.9634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.77409  SlogP: -1.9392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217911  Sterimol/B1: 2.73542  Sterimol/B2: 2.86495  Sterimol/B3: 3.36029
  Sterimol/B4: 4.68843  Sterimol/L: 9.28633 
 
 Surface and Volume Properties
  Accessible surface: 326.46  Positive charged surface: 262.254  Negative charged surface: 64.2064  Volume: 141.75
  Hydrophobic surface: 165.492  Hydrophilic surface: 160.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.