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PUBCHEM-ZINC03619369

 MMsINC code: MMs03023763
Type: Neutral
Formula: C7H15NO2
SMILES:   O(C(=O)CCCN(C)C)C
InChI:   InChI=1/C7H15NO2/c1-8(2)6-4-5-7(9)10-3/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: 0.01971  SlogP: 0.5012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0488642  Sterimol/B1: 2.04799  Sterimol/B2: 2.69659  Sterimol/B3: 3.02266
  Sterimol/B4: 4.65893  Sterimol/L: 13.2048 
 
 Surface and Volume Properties
  Accessible surface: 368.258  Positive charged surface: 327.786  Negative charged surface: 40.4721  Volume: 157.875
  Hydrophobic surface: 322.172  Hydrophilic surface: 46.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03023764
PUBCHEM-ZINC03619369