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PUBCHEM-ZINC03581014

 MMsINC code: MMs03016932
Type: Neutral
Formula: C4H9NO3
SMILES:   OCC(N)(CO)C=O
InChI:   InChI=1/C4H9NO3/c5-4(1-6,2-7)3-8/h1,7-8H,2-3,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 1.09063  SlogP: -2.1326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.356516  Sterimol/B1: 2.56305  Sterimol/B2: 2.77911  Sterimol/B3: 3.96355
  Sterimol/B4: 4.37144  Sterimol/L: 9.08224 
 
 Surface and Volume Properties
  Accessible surface: 284.027  Positive charged surface: 218.485  Negative charged surface: 65.5427  Volume: 109.25
  Hydrophobic surface: 93.7305  Hydrophilic surface: 190.2965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.