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FRINTON-ZINC02168747

 MMsINC code: MMs01727991
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(N(C)C)CCCC
InChI:   InChI=1/C7H15NO/c1-4-5-6-7(9)8(2)3/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.22693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.89669  SlogP: 1.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512632  Sterimol/B1: 2.51196  Sterimol/B2: 2.51302  Sterimol/B3: 3.24697
  Sterimol/B4: 3.611  Sterimol/L: 12.0264 
 
 Surface and Volume Properties
  Accessible surface: 349.4  Positive charged surface: 294.853  Negative charged surface: 54.5474  Volume: 152.875
  Hydrophobic surface: 294.185  Hydrophilic surface: 55.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.