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PUBCHEM-ZINC05821187

 MMsINC code: MMs03400219
Type: Neutral
Formula: C9H21NO
SMILES:   OCN(CCCC)CCCC
InChI:   InChI=1/C9H21NO/c1-3-5-7-10(9-11)8-6-4-2/h11H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.9466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.273 g/mol  logS: -1.07979  SlogP: 1.8384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589611  Sterimol/B1: 2.56951  Sterimol/B2: 3.26663  Sterimol/B3: 3.51177
  Sterimol/B4: 4.55363  Sterimol/L: 14.6088 
 
 Surface and Volume Properties
  Accessible surface: 422.301  Positive charged surface: 346.284  Negative charged surface: 76.0166  Volume: 189.625
  Hydrophobic surface: 323.098  Hydrophilic surface: 99.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.