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NCID-ZINC02554102

 MMsINC code: MMs02380281
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4369 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: 0.0882615  Sterimol/B1: 3.13754  Sterimol/B2: 3.48307  Sterimol/B3: 3.49561
  Sterimol/B4: 4.24711  Sterimol/L: 13.6566 
 
 Surface and Volume Properties
  Accessible surface: 424.508  Positive charged surface: 354.679  Negative charged surface: 69.829  Volume: 203.125
  Hydrophobic surface: 398.653  Hydrophilic surface: 25.855
 
 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


MMs02380282
NCID-ZINC02554102