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PUBCHEM-ZINC00390417

 MMsINC code: MMs02671644
Type: Neutral
Formula: C18H18O3
SMILES:   OC(=O)C(CC(=O)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C18H18O3/c1-12-3-7-14(8-4-12)16(18(20)21)11-17(19)15-9-5-13(2)6-10-15/h3-10,16H,11H2,1-2H3,(H,20,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.339 g/mol  logS: -4.21932  SlogP: 3.74464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543942  Sterimol/B1: 2.44011  Sterimol/B2: 3.35901  Sterimol/B3: 3.64612
  Sterimol/B4: 6.7844  Sterimol/L: 16.9656 
 
 Surface and Volume Properties
  Accessible surface: 537.926  Positive charged surface: 320.395  Negative charged surface: 217.532  Volume: 283.625
  Hydrophobic surface: 442.1  Hydrophilic surface: 95.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs02671645
PUBCHEM-ZINC00390417