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PUBCHEM-ZINC05550816

 MMsINC code: MMs03304611
Type: Neutral
Formula: C10H23NO
SMILES:   OCCCNC(CCCCC)C
InChI:   InChI=1/C10H23NO/c1-3-4-5-7-10(2)11-8-6-9-12/h10-12H,3-9H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.11661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.3 g/mol  logS: -1.75856  SlogP: 1.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554905  Sterimol/B1: 2.82668  Sterimol/B2: 2.8366  Sterimol/B3: 2.99757
  Sterimol/B4: 6.45142  Sterimol/L: 14.4503 
 
 Surface and Volume Properties
  Accessible surface: 456.699  Positive charged surface: 371.977  Negative charged surface: 84.7215  Volume: 209
  Hydrophobic surface: 346.5  Hydrophilic surface: 110.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03304612
PUBCHEM-ZINC05550816