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ASINEX-ZINC02059169

 MMsINC code: MMs00261794
Type: Tautomer
Formula: C17H20O3
SMILES:   OC=1CC(CC(=O)C=1C(=O)CCCC)c1ccccc1
InChI:   InChI=1/C17H20O3/c1-2-3-9-14(18)17-15(19)10-13(11-16(17)20)12-7-5-4-6-8-12/h4-8,13,19H,2-3,9-11H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.344 g/mol  logS: -3.29891  SlogP: 3.7045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0552885  Sterimol/B1: 3.08635  Sterimol/B2: 3.30194  Sterimol/B3: 3.85754
  Sterimol/B4: 4.21529  Sterimol/L: 17.9091 
 
 Surface and Volume Properties
  Accessible surface: 528.866  Positive charged surface: 326.768  Negative charged surface: 202.098  Volume: 277
  Hydrophobic surface: 410.339  Hydrophilic surface: 118.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00261791
ASINEX-ZINC02059169