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PUBCHEM-ZINC02047158

 MMsINC code: MMs02865287
Type: Neutral
Formula: C4H11NO3
SMILES:   OC(C(O)CO)CN
InChI:   InChI=1/C4H11NO3/c5-1-3(7)4(8)2-6/h3-4,6-8H,1-2,5H2/t3-,4+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.136 g/mol  logS: 1.32572  SlogP: -2.3408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136066  Sterimol/B1: 2.53027  Sterimol/B2: 3.22355  Sterimol/B3: 3.22691
  Sterimol/B4: 3.69531  Sterimol/L: 10.3981 
 
 Surface and Volume Properties
  Accessible surface: 299.302  Positive charged surface: 232.916  Negative charged surface: 66.3852  Volume: 115
  Hydrophobic surface: 101.656  Hydrophilic surface: 197.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02865288
PUBCHEM-ZINC02047158