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PUBCHEM-ZINC04202712

 MMsINC code: MMs03098983
Type: Neutral
Formula: C7H13NO2
SMILES:   O(C(=O)C1(N)CC1(C)C)C
InChI:   InChI=1/C7H13NO2/c1-6(2)4-7(6,8)5(9)10-3/h4,8H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.64599  SlogP: 0.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159013  Sterimol/B1: 2.50332  Sterimol/B2: 3.68208  Sterimol/B3: 4.06956
  Sterimol/B4: 4.35778  Sterimol/L: 10.6946 
 
 Surface and Volume Properties
  Accessible surface: 341.438  Positive charged surface: 255.486  Negative charged surface: 85.9522  Volume: 150.5
  Hydrophobic surface: 249.866  Hydrophilic surface: 91.572
 
 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


MMs03098984
PUBCHEM-ZINC04202712