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NCID-ZINC01623170

 MMsINC code: MMs02270618
Type: Neutral
Formula: C11H17NO
SMILES:   O=C1NCCCCC1CCC#CC
InChI:   InChI=1/C11H17NO/c1-2-3-4-7-10-8-5-6-9-12-11(10)13/h10H,4-9H2,1H3,(H,12,13)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.91993  SlogP: 1.70621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201142  Sterimol/B1: 3.32045  Sterimol/B2: 3.82522  Sterimol/B3: 4.1311
  Sterimol/B4: 4.511  Sterimol/L: 11.9096 
 
 Surface and Volume Properties
  Accessible surface: 409.198  Positive charged surface: 279.654  Negative charged surface: 129.544  Volume: 195.25
  Hydrophobic surface: 297.963  Hydrophilic surface: 111.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.