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NCID-ZINC04799585

 MMsINC code: MMs02406994
Type: Neutral
Formula: C17H16O3
SMILES:   OC(=O)c1cccc(C)c1C(=O)c1ccc(cc1C)C
InChI:   InChI=1/C17H16O3/c1-10-7-8-13(12(3)9-10)16(18)15-11(2)5-4-6-14(15)17(19)20/h4-9H,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.312 g/mol  logS: -4.84885  SlogP: 3.54106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264986  Sterimol/B1: 2.36068  Sterimol/B2: 4.1347  Sterimol/B3: 6.17969
  Sterimol/B4: 6.21044  Sterimol/L: 13.3609 
 
 Surface and Volume Properties
  Accessible surface: 491.544  Positive charged surface: 288.189  Negative charged surface: 203.355  Volume: 266.5
  Hydrophobic surface: 399.925  Hydrophilic surface: 91.619
 
 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


MMs02406995
NCID-ZINC04799585