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NCID-ZINC01575796

 MMsINC code: MMs02234481
Type: Neutral
Formula: C18H18O3
SMILES:   OC(=O)C(C(CC(=O)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H18O3/c1-13(19)12-16(14-8-4-2-5-9-14)17(18(20)21)15-10-6-3-7-11-15/h2-11,16-17H,12H2,1H3,(H,20,21)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.339 g/mol  logS: -3.21487  SlogP: 3.6177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194071  Sterimol/B1: 1.9903  Sterimol/B2: 3.6553  Sterimol/B3: 3.94834
  Sterimol/B4: 9.51072  Sterimol/L: 14.1571 
 
 Surface and Volume Properties
  Accessible surface: 512.61  Positive charged surface: 305.638  Negative charged surface: 206.972  Volume: 280.25
  Hydrophobic surface: 419.552  Hydrophilic surface: 93.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02234482
NCID-ZINC01575796