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IBS-ZINC00518777

 MMsINC code: MMs01744126
Type: Neutral
Formula: C13H16O2
SMILES:   O1C(CC(CC1C)=C)c1ccc(O)cc1
InChI:   InChI=1/C13H16O2/c1-9-7-10(2)15-13(8-9)11-3-5-12(14)6-4-11/h3-6,10,13-14H,1,7-8H2,2H3/t10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -2.19829  SlogP: 3.2839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106083  Sterimol/B1: 2.11718  Sterimol/B2: 2.78817  Sterimol/B3: 3.77353
  Sterimol/B4: 7.21696  Sterimol/L: 12.6474 
 
 Surface and Volume Properties
  Accessible surface: 438.674  Positive charged surface: 279.371  Negative charged surface: 159.303  Volume: 214.75
  Hydrophobic surface: 322.216  Hydrophilic surface: 116.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.