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PUBCHEM-ZINC04202803

 MMsINC code: MMs03099064
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4941 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: 0.115467  Sterimol/B1: 2.54937  Sterimol/B2: 3.12787  Sterimol/B3: 3.47896
  Sterimol/B4: 3.98536  Sterimol/L: 10.808 
 
 Surface and Volume Properties
  Accessible surface: 325.08  Positive charged surface: 255.689  Negative charged surface: 69.391  Volume: 135.5
  Hydrophobic surface: 191.075  Hydrophilic surface: 134.005
 
 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.