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PUBCHEM-ZINC04202892

 MMsINC code: MMs03099157
Type: Neutral
Formula: C6H11NO3
SMILES:   O1CC(NCC1)C(OC)=O
InChI:   InChI=1/C6H11NO3/c1-9-6(8)5-4-10-3-2-7-5/h5,7H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: -0.05713  SlogP: -0.8522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919978  Sterimol/B1: 2.84053  Sterimol/B2: 2.93504  Sterimol/B3: 3.14229
  Sterimol/B4: 3.57762  Sterimol/L: 11.2275 
 
 Surface and Volume Properties
  Accessible surface: 329.748  Positive charged surface: 278.489  Negative charged surface: 51.259  Volume: 138.25
  Hydrophobic surface: 256.222  Hydrophilic surface: 73.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.