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ACROSORGANICS-ZINC02548966

 MMsINC code: MMs00014175
Type: Neutral
Formula: C7H15NO2
SMILES:   O(C(=O)C(CN(C)C)C)C
InChI:   InChI=1/C7H15NO2/c1-6(5-8(2)3)7(9)10-4/h6H,5H2,1-4H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: 0.01971  SlogP: 0.3571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148494  Sterimol/B1: 2.15017  Sterimol/B2: 2.52445  Sterimol/B3: 4.08421
  Sterimol/B4: 4.84641  Sterimol/L: 11.96 
 
 Surface and Volume Properties
  Accessible surface: 361.68  Positive charged surface: 316.266  Negative charged surface: 45.414  Volume: 158.625
  Hydrophobic surface: 309.094  Hydrophilic surface: 52.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00014176
ACROSORGANICS-ZINC02548966