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ACROSORGANICS-ZINC01639577

 MMsINC code: MMs00010044
Type: Neutral
Formula: C13H16O
SMILES:   O=C1CCCCCC1c1ccccc1
InChI:   InChI=1/C13H16O/c14-13-10-6-2-5-9-12(13)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.27 g/mol  logS: -3.09056  SlogP: 3.3034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173712  Sterimol/B1: 3.54131  Sterimol/B2: 3.54381  Sterimol/B3: 3.83694
  Sterimol/B4: 3.99332  Sterimol/L: 12.2439 
 
 Surface and Volume Properties
  Accessible surface: 400.09  Positive charged surface: 256.899  Negative charged surface: 143.191  Volume: 202.625
  Hydrophobic surface: 376.865  Hydrophilic surface: 23.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.