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APOLLO-ZINC04280499

 MMsINC code: MMs00057898
Type: Neutral
Formula: C6H11NO3
SMILES:   O(C(=O)C)CCNC(=O)C
InChI:   InChI=1/C6H11NO3/c1-5(8)7-3-4-10-6(2)9/h3-4H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.61926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: -0.186  SlogP: -0.3144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684669  Sterimol/B1: 2.4267  Sterimol/B2: 2.68235  Sterimol/B3: 3.06818
  Sterimol/B4: 4.93493  Sterimol/L: 11.9582 
 
 Surface and Volume Properties
  Accessible surface: 356.696  Positive charged surface: 243.101  Negative charged surface: 113.595  Volume: 141.875
  Hydrophobic surface: 257.785  Hydrophilic surface: 98.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.