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ASINEX-ZINC00201920

 MMsINC code: MMs00091371
Type: Ionized
Formula: C17H23O4-
SMILES:   O1CCC(CC1(CC)C)(CC(=O)[O-])c1ccccc1OC
InChI:   InChI=1/C17H24O4/c1-4-16(2)12-17(9-10-21-16,11-15(18)19)13-7-5-6-8-14(13)20-3/h5-8H,4,9-12H2,1-3H3,(H,18,19)/p-1/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.367 g/mol  logS: -2.90883  SlogP: 2.0521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180855  Sterimol/B1: 4.14829  Sterimol/B2: 4.2677  Sterimol/B3: 4.51465
  Sterimol/B4: 5.68403  Sterimol/L: 13.2637 
 
 Surface and Volume Properties
  Accessible surface: 498.126  Positive charged surface: 338.454  Negative charged surface: 159.672  Volume: 295
  Hydrophobic surface: 383.013  Hydrophilic surface: 115.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00091370
ASINEX-ZINC00201920