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CHEMBLOCK-ZINC02560980

 MMsINC code: MMs00532930
Type: Neutral
Formula: C6H11NO3
SMILES:   OC1CC(NC1)C(OC)=O
InChI:   InChI=1/C6H11NO3/c1-10-6(9)5-2-4(8)3-7-5/h4-5,7-8H,2-3H2,1H3/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.08628  SlogP: -1.1178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967935  Sterimol/B1: 2.72671  Sterimol/B2: 3.16637  Sterimol/B3: 3.20026
  Sterimol/B4: 3.60107  Sterimol/L: 11.1152 
 
 Surface and Volume Properties
  Accessible surface: 331.783  Positive charged surface: 266.178  Negative charged surface: 65.605  Volume: 136.875
  Hydrophobic surface: 218.65  Hydrophilic surface: 113.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.