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ASINEX-ZINC00237885

 MMsINC code: MMs00096292
Type: Neutral
Formula: C19H20O3
SMILES:   o1cccc1C(=O)CC(C1CCCCC1=O)c1ccccc1
InChI:   InChI=1/C19H20O3/c20-17-10-5-4-9-15(17)16(14-7-2-1-3-8-14)13-18(21)19-11-6-12-22-19/h1-3,6-8,11-12,15-16H,4-5,9-10,13H2/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.366 g/mol  logS: -4.06456  SlogP: 4.3955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127309  Sterimol/B1: 2.51309  Sterimol/B2: 3.50933  Sterimol/B3: 4.19765
  Sterimol/B4: 8.98724  Sterimol/L: 14.7917 
 
 Surface and Volume Properties
  Accessible surface: 540.346  Positive charged surface: 331.008  Negative charged surface: 209.338  Volume: 296.25
  Hydrophobic surface: 493.066  Hydrophilic surface: 47.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.