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AURORAFEINCHEMIE-ZINC04072027

 MMsINC code: MMs00465719
Type: Neutral
Formula: C17H20O
SMILES:   OC(C1CCCCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H20O/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h4-7,10-12,14,17-18H,1-3,8-9H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.346 g/mol  logS: -5.20815  SlogP: 4.549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143178  Sterimol/B1: 3.0947  Sterimol/B2: 3.17375  Sterimol/B3: 4.58923
  Sterimol/B4: 6.96173  Sterimol/L: 12.6901 
 
 Surface and Volume Properties
  Accessible surface: 463.779  Positive charged surface: 289.046  Negative charged surface: 165.045  Volume: 255.75
  Hydrophobic surface: 433.539  Hydrophilic surface: 30.24
 
 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.