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ASINEX-ZINC03995485

 MMsINC code: MMs00295119
Type: Neutral
Formula: C13H16O2
SMILES:   Oc1ccc(O)cc1C1C2CC(C1)CC2
InChI:   InChI=1/C13H16O2/c14-10-3-4-13(15)12(7-10)11-6-8-1-2-9(11)5-8/h3-4,7-9,11,14-15H,1-2,5-6H2/t8-,9+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -3.70869  SlogP: 3.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213736  Sterimol/B1: 3.45498  Sterimol/B2: 3.80447  Sterimol/B3: 4.14416
  Sterimol/B4: 4.19932  Sterimol/L: 11.0687 
 
 Surface and Volume Properties
  Accessible surface: 391.889  Positive charged surface: 276.674  Negative charged surface: 115.215  Volume: 205.875
  Hydrophobic surface: 305.429  Hydrophilic surface: 86.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.