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ASINEX-ZINC04917903

 MMsINC code: MMs00404513
Type: Neutral
Formula: C14H21NO
SMILES:   O1CCc2c(cccc2)C1CNCCCC
InChI:   InChI=1/C14H21NO/c1-2-3-9-15-11-14-13-7-5-4-6-12(13)8-10-16-14/h4-7,14-15H,2-3,8-11H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.49609  SlogP: 2.78557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372278  Sterimol/B1: 2.97301  Sterimol/B2: 3.10136  Sterimol/B3: 4.80654
  Sterimol/B4: 5.12378  Sterimol/L: 15.727 
 
 Surface and Volume Properties
  Accessible surface: 487.826  Positive charged surface: 365.517  Negative charged surface: 122.31  Volume: 242.5
  Hydrophobic surface: 439.293  Hydrophilic surface: 48.533
 
 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


MMs00404514
ASINEX-ZINC04917903