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PUBCHEM-ZINC05963719

 MMsINC code: MMs03464099
Type: Neutral
Formula: C7H13NO2
SMILES:   O1C(=O)C(N)(CC1(C)C)C
InChI:   InChI=1/C7H13NO2/c1-6(2)4-7(3,8)5(9)10-6/h4,8H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -1.02231  SlogP: 0.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240123  Sterimol/B1: 2.3387  Sterimol/B2: 3.16976  Sterimol/B3: 3.68648
  Sterimol/B4: 4.90224  Sterimol/L: 8.65263 
 
 Surface and Volume Properties
  Accessible surface: 326.701  Positive charged surface: 205.572  Negative charged surface: 121.129  Volume: 145.25
  Hydrophobic surface: 164.5  Hydrophilic surface: 162.201
 
 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.