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PUBCHEM-ZINC05966351

 MMsINC code: MMs03466140
Type: Neutral
Formula: C6H13NO2
SMILES:   OC1(O)CCCN(C1)C
InChI:   InChI=1/C6H13NO2/c1-7-4-2-3-6(8,9)5-7/h8-9H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: 0.30831  SlogP: -0.6071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245821  Sterimol/B1: 2.88029  Sterimol/B2: 3.03283  Sterimol/B3: 3.1126
  Sterimol/B4: 4.9862  Sterimol/L: 8.71696 
 
 Surface and Volume Properties
  Accessible surface: 308.905  Positive charged surface: 259.222  Negative charged surface: 49.6834  Volume: 133.5
  Hydrophobic surface: 225.313  Hydrophilic surface: 83.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03466141
PUBCHEM-ZINC05966351