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NCID-ZINC01632761

 MMsINC code: MMs02277199
Type: Neutral
Formula: C11H21NO
SMILES:   O1CCCC1CNC1CCCCC1
InChI:   InChI=1/C11H21NO/c1-2-5-10(6-3-1)12-9-11-7-4-8-13-11/h10-12H,1-9H2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.52364  SlogP: 2.0877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940568  Sterimol/B1: 3.16532  Sterimol/B2: 3.43518  Sterimol/B3: 3.61557
  Sterimol/B4: 4.34193  Sterimol/L: 13.5196 
 
 Surface and Volume Properties
  Accessible surface: 426.378  Positive charged surface: 357.461  Negative charged surface: 68.9169  Volume: 206.375
  Hydrophobic surface: 405.094  Hydrophilic surface: 21.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02277200
NCID-ZINC01632761