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AURORAFEINCHEMIE-ZINC04071856

 MMsINC code: MMs00465623
Type: Neutral
Formula: C16H18O
SMILES:   OC1CCCCC1c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H18O/c17-16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14/h1-2,5-8,10,15-17H,3-4,9,11H2/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.319 g/mol  logS: -4.23918  SlogP: 3.8583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12734  Sterimol/B1: 3.27872  Sterimol/B2: 3.45559  Sterimol/B3: 3.82288
  Sterimol/B4: 6.66655  Sterimol/L: 12.7354 
 
 Surface and Volume Properties
  Accessible surface: 444.029  Positive charged surface: 287.172  Negative charged surface: 147.563  Volume: 238.125
  Hydrophobic surface: 413.175  Hydrophilic surface: 30.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.