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NCID-ZINC01710095

 MMsINC code: MMs02337334
Type: Neutral
Formula: C9H17NO2
SMILES:   OCC#CCN(C(C)C)CCO
InChI:   InChI=1/C9H17NO2/c1-9(2)10(6-8-12)5-3-4-7-11/h9,11-12H,5-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.66601  SlogP: -0.315192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194274  Sterimol/B1: 2.21224  Sterimol/B2: 3.44836  Sterimol/B3: 4.8
  Sterimol/B4: 4.9951  Sterimol/L: 12.0954 
 
 Surface and Volume Properties
  Accessible surface: 398.689  Positive charged surface: 304.075  Negative charged surface: 94.6138  Volume: 186.25
  Hydrophobic surface: 218.615  Hydrophilic surface: 180.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02337335
NCID-ZINC01710095