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PUBCHEM-ZINC05452775

 MMsINC code: MMs03273370
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N(CC)CC)C(C)C
InChI:   InChI=1/C8H17NO/c1-5-9(6-2)8(10)7(3)4/h7H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.72244  SlogP: 1.5108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260131  Sterimol/B1: 2.28627  Sterimol/B2: 3.10863  Sterimol/B3: 3.853
  Sterimol/B4: 6.41368  Sterimol/L: 10.2497 
 
 Surface and Volume Properties
  Accessible surface: 359.35  Positive charged surface: 257.983  Negative charged surface: 101.367  Volume: 168.75
  Hydrophobic surface: 256.194  Hydrophilic surface: 103.156
 
 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.