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PUBCHEM-ZINC04203030

 MMsINC code: MMs03099321
Type: Neutral
Formula: C8H13NO2
SMILES:   O(C(=O)C1C2C1CNC2)CC
InChI:   InChI=1/C8H13NO2/c1-2-11-8(10)7-5-3-9-4-6(5)7/h5-7,9H,2-4H2,1H3/t5-,6+,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.29968  SlogP: 0.0149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751548  Sterimol/B1: 2.70314  Sterimol/B2: 2.96846  Sterimol/B3: 3.65493
  Sterimol/B4: 3.87269  Sterimol/L: 12.535 
 
 Surface and Volume Properties
  Accessible surface: 373.19  Positive charged surface: 289.123  Negative charged surface: 84.0667  Volume: 160
  Hydrophobic surface: 250.361  Hydrophilic surface: 122.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03099322
PUBCHEM-ZINC04203030