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PUBCHEM-ZINC04528629

 MMsINC code: MMs03128778
Type: Neutral
Formula: C7H11NO3
SMILES:   O=C1N(CCC1)CC(OC)=O
InChI:   InChI=1/C7H11NO3/c1-11-7(10)5-8-4-2-3-6(8)9/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.29782  SlogP: -0.2182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141184  Sterimol/B1: 2.59248  Sterimol/B2: 3.16808  Sterimol/B3: 4.03279
  Sterimol/B4: 4.26972  Sterimol/L: 11.4387 
 
 Surface and Volume Properties
  Accessible surface: 355.196  Positive charged surface: 273.709  Negative charged surface: 81.4872  Volume: 150.25
  Hydrophobic surface: 269.55  Hydrophilic surface: 85.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.