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PUBCHEM-ZINC03870472

 MMsINC code: MMs03079635
Type: Neutral
Formula: C5H11NO3
SMILES:   OC1C(NCC1O)CO
InChI:   InChI=1/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 1.1013  SlogP: -2.3277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178369  Sterimol/B1: 2.15746  Sterimol/B2: 2.65205  Sterimol/B3: 3.09073
  Sterimol/B4: 5.21847  Sterimol/L: 9.59204 
 
 Surface and Volume Properties
  Accessible surface: 302.109  Positive charged surface: 252.971  Negative charged surface: 49.1384  Volume: 122.875
  Hydrophobic surface: 143.054  Hydrophilic surface: 159.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03079636
PUBCHEM-ZINC03870472