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PUBCHEM-ZINC06379604

 MMsINC code: MMs03692902
Type: Neutral
Formula: C11H23NO
SMILES:   O=CCC(N(CC)CC)CCCC
InChI:   InChI=1/C11H23NO/c1-4-7-8-11(9-10-13)12(5-2)6-3/h10-11H,4-9H2,1-3H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -1.61674  SlogP: 2.476  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.34701  Sterimol/B1: 4.08794  Sterimol/B2: 4.30121  Sterimol/B3: 4.38914
  Sterimol/B4: 4.87644  Sterimol/L: 11.8788 
 
 Surface and Volume Properties
  Accessible surface: 427.58  Positive charged surface: 310.544  Negative charged surface: 117.036  Volume: 218
  Hydrophobic surface: 306.693  Hydrophilic surface: 120.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03692903
PUBCHEM-ZINC06379604