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NCID-ZINC01717431

 MMsINC code: MMs02342856
Type: Neutral
Formula: C9H19NO
SMILES:   OC1CC(N(C)C)CCCC1
InChI:   InChI=1/C9H19NO/c1-10(2)8-5-3-4-6-9(11)7-8/h8-9,11H,3-7H2,1-2H3/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.44358  SlogP: 1.2416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228138  Sterimol/B1: 2.51686  Sterimol/B2: 4.09791  Sterimol/B3: 4.262
  Sterimol/B4: 4.28494  Sterimol/L: 10.3187 
 
 Surface and Volume Properties
  Accessible surface: 356.785  Positive charged surface: 305.032  Negative charged surface: 51.7527  Volume: 176.375
  Hydrophobic surface: 304.888  Hydrophilic surface: 51.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02342857
NCID-ZINC01717431