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CHEMBLOCK-ZINC03882835

 MMsINC code: MMs00540691
Type: Neutral
Formula: C8H15NO
SMILES:   O=C1CC(N(CC1C)C)C
InChI:   InChI=1/C8H15NO/c1-6-5-9(3)7(2)4-8(6)10/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.26144  SlogP: 0.9156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120269  Sterimol/B1: 2.90253  Sterimol/B2: 3.01174  Sterimol/B3: 3.32723
  Sterimol/B4: 4.96883  Sterimol/L: 9.91257 
 
 Surface and Volume Properties
  Accessible surface: 333.468  Positive charged surface: 258.07  Negative charged surface: 75.3981  Volume: 157
  Hydrophobic surface: 257.409  Hydrophilic surface: 76.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00540692
CHEMBLOCK-ZINC03882835