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FRINTON-ZINC01583155

 MMsINC code: MMs01727863
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(NCCC(C)C)C
InChI:   InChI=1/C7H15NO/c1-6(2)4-5-8-7(3)9/h6H,4-5H2,1-3H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.63543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -1.32989  SlogP: 1.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694241  Sterimol/B1: 2.18638  Sterimol/B2: 2.55094  Sterimol/B3: 3.34968
  Sterimol/B4: 4.67911  Sterimol/L: 11.9013 
 
 Surface and Volume Properties
  Accessible surface: 354.74  Positive charged surface: 250.698  Negative charged surface: 104.042  Volume: 149.625
  Hydrophobic surface: 255.229  Hydrophilic surface: 99.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.