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PUBCHEM-ZINC02046784

 MMsINC code: MMs02865118
Type: Neutral
Formula: C6H15NO2
SMILES:   OC(O)C(N)CC(C)C
InChI:   InChI=1/C6H15NO2/c1-4(2)3-5(7)6(8)9/h4-6,8-9H,3,7H2,1-2H3/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.191 g/mol  logS: -0.31697  SlogP: -0.3295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223028  Sterimol/B1: 2.29161  Sterimol/B2: 3.02048  Sterimol/B3: 3.84199
  Sterimol/B4: 3.8773  Sterimol/L: 10.6435 
 
 Surface and Volume Properties
  Accessible surface: 331.888  Positive charged surface: 248.056  Negative charged surface: 83.8323  Volume: 142.75
  Hydrophobic surface: 149.457  Hydrophilic surface: 182.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02865119
PUBCHEM-ZINC02046784