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ASINEX-ZINC02307292

 MMsINC code: MMs00268446
Type: Neutral
Formula: C15H20O3
SMILES:   O(CCC)c1ccc(cc1)C1(CCCC1)C(O)=O
InChI:   InChI=1/C15H20O3/c1-2-11-18-13-7-5-12(6-8-13)15(14(16)17)9-3-4-10-15/h5-8H,2-4,9-11H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -3.32705  SlogP: 3.3718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543849  Sterimol/B1: 3.37342  Sterimol/B2: 3.44981  Sterimol/B3: 4.46342
  Sterimol/B4: 4.65681  Sterimol/L: 15.564 
 
 Surface and Volume Properties
  Accessible surface: 493.043  Positive charged surface: 332.939  Negative charged surface: 160.104  Volume: 252.25
  Hydrophobic surface: 392.535  Hydrophilic surface: 100.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00268447
ASINEX-ZINC02307292