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NCID-ZINC03593582

 MMsINC code: MMs02380744
Type: Neutral
Formula: C11H19NO
SMILES:   O=C1CCCCC1CN1CCCC1
InChI:   InChI=1/C11H19NO/c13-11-6-2-1-5-10(11)9-12-7-3-4-8-12/h10H,1-9H2/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.279 g/mol  logS: -1.07816  SlogP: 1.8415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133399  Sterimol/B1: 2.40836  Sterimol/B2: 3.33341  Sterimol/B3: 3.60357
  Sterimol/B4: 5.65282  Sterimol/L: 12.4021 
 
 Surface and Volume Properties
  Accessible surface: 399.59  Positive charged surface: 317.885  Negative charged surface: 81.7046  Volume: 198.25
  Hydrophobic surface: 364.341  Hydrophilic surface: 35.249
 
 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


MMs02380745
NCID-ZINC03593582