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BACHEM-ZINC02561160

 MMsINC code: MMs00484234
Type: Neutral
Formula: C7H15NO2
SMILES:   O(C(=O)C(NC)C(C)C)C
InChI:   InChI=1/C7H15NO2/c1-5(2)6(8-3)7(9)10-4/h5-6,8H,1-4H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.4964  SlogP: 0.4034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231001  Sterimol/B1: 2.5198  Sterimol/B2: 3.12132  Sterimol/B3: 4.07456
  Sterimol/B4: 5.67949  Sterimol/L: 9.97477 
 
 Surface and Volume Properties
  Accessible surface: 357.514  Positive charged surface: 293.031  Negative charged surface: 64.4834  Volume: 157
  Hydrophobic surface: 282.175  Hydrophilic surface: 75.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.