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TYGER-ZINC04202804

 MMsINC code: MMs03950441
Type: Neutral
Formula: C6H11NO3
SMILES:   O1CCNCC1CC(O)=O
InChI:   InChI=1/C6H11NO3/c8-6(9)3-5-4-7-1-2-10-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.47328  SlogP: -0.5505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923326  Sterimol/B1: 2.55682  Sterimol/B2: 3.0709  Sterimol/B3: 3.43892
  Sterimol/B4: 4.04919  Sterimol/L: 10.815 
 
 Surface and Volume Properties
  Accessible surface: 322.245  Positive charged surface: 257.642  Negative charged surface: 64.6029  Volume: 136.125
  Hydrophobic surface: 189.361  Hydrophilic surface: 132.884
 
 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.