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PUBCHEM-ZINC04202319

 MMsINC code: MMs03098703
Type: Neutral
Formula: C5H9NO3
SMILES:   O1CC(NCC1)C(O)=O
InChI:   InChI=1/C5H9NO3/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: 0.3552  SlogP: -0.9406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134328  Sterimol/B1: 2.462  Sterimol/B2: 2.72288  Sterimol/B3: 3.17032
  Sterimol/B4: 4.37264  Sterimol/L: 9.84568 
 
 Surface and Volume Properties
  Accessible surface: 294.723  Positive charged surface: 225.984  Negative charged surface: 68.7383  Volume: 118
  Hydrophobic surface: 162.502  Hydrophilic surface: 132.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.