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ASINEX-ZINC04028774

 MMsINC code: MMs00297423
Type: Neutral
Formula: C17H24O3
SMILES:   O1CCC(CC1(C)C)C(CC(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C17H24O3/c1-12-4-6-13(7-5-12)15(10-16(18)19)14-8-9-20-17(2,3)11-14/h4-7,14-15H,8-11H2,1-3H3,(H,18,19)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.376 g/mol  logS: -3.07192  SlogP: 3.75852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170217  Sterimol/B1: 2.36299  Sterimol/B2: 3.36437  Sterimol/B3: 4.13613
  Sterimol/B4: 8.57694  Sterimol/L: 12.9071 
 
 Surface and Volume Properties
  Accessible surface: 517.292  Positive charged surface: 356.341  Negative charged surface: 160.951  Volume: 284.625
  Hydrophobic surface: 388.068  Hydrophilic surface: 129.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00297424
ASINEX-ZINC04028774