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PUBCHEM-ZINC02048196

 MMsINC code: MMs02865701
Type: Neutral
Formula: C7H15NO2
SMILES:   OC(=O)C(N)(C(C)C)CC
InChI:   InChI=1/C7H15NO2/c1-4-7(8,5(2)3)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.53747  SlogP: 0.8345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.430996  Sterimol/B1: 2.4063  Sterimol/B2: 2.62345  Sterimol/B3: 4.27614
  Sterimol/B4: 5.78316  Sterimol/L: 8.2824 
 
 Surface and Volume Properties
  Accessible surface: 326.513  Positive charged surface: 215.785  Negative charged surface: 110.728  Volume: 154
  Hydrophobic surface: 157.166  Hydrophilic surface: 169.347
 
 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: no related molecules available.