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ASINEX-ZINC00287382

 MMsINC code: MMs00109345
Type: Tautomer
Formula: C15H16O3
SMILES:   OC=1CC(CC(=O)C=1C(=O)CC)c1ccccc1
InChI:   InChI=1/C15H16O3/c1-2-12(16)15-13(17)8-11(9-14(15)18)10-6-4-3-5-7-10/h3-7,11,17H,2,8-9H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.29 g/mol  logS: -2.26847  SlogP: 2.9243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0849549  Sterimol/B1: 3.15186  Sterimol/B2: 3.6203  Sterimol/B3: 3.64758
  Sterimol/B4: 4.34921  Sterimol/L: 15.4776 
 
 Surface and Volume Properties
  Accessible surface: 466.923  Positive charged surface: 271.14  Negative charged surface: 195.783  Volume: 242
  Hydrophobic surface: 349.772  Hydrophilic surface: 117.151
 
 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:


MMs00109342
ASINEX-ZINC00287382