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PUBCHEM-ZINC04791831

 MMsINC code: MMs03171747
Type: Neutral
Formula: C11H19NO
SMILES:   O=C1CCCCC1N1CCCCC1
InChI:   InChI=1/C11H19NO/c13-11-7-3-2-6-10(11)12-8-4-1-5-9-12/h10H,1-9H2/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.279 g/mol  logS: -1.21  SlogP: 1.984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161125  Sterimol/B1: 2.74292  Sterimol/B2: 3.32518  Sterimol/B3: 3.50003
  Sterimol/B4: 3.7403  Sterimol/L: 11.8232 
 
 Surface and Volume Properties
  Accessible surface: 384.678  Positive charged surface: 309.141  Negative charged surface: 75.5372  Volume: 194
  Hydrophobic surface: 362.017  Hydrophilic surface: 22.661
 
 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


MMs03171748
PUBCHEM-ZINC04791831