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PUBCHEM-ZINC01259779

 MMsINC code: MMs02792458
Type: Neutral
Formula: C17H18O2
SMILES:   OC(=O)CCc1ccc(cc1)-c1ccc(cc1)CC
InChI:   InChI=1/C17H18O2/c1-2-13-3-8-15(9-4-13)16-10-5-14(6-11-16)7-12-17(18)19/h3-6,8-11H,2,7,12H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.329 g/mol  logS: -4.71319  SlogP: 3.93314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395882  Sterimol/B1: 2.27684  Sterimol/B2: 3.623  Sterimol/B3: 3.63107
  Sterimol/B4: 3.98989  Sterimol/L: 18.1182 
 
 Surface and Volume Properties
  Accessible surface: 516.176  Positive charged surface: 295.483  Negative charged surface: 210.336  Volume: 265.375
  Hydrophobic surface: 393.871  Hydrophilic surface: 122.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02792459
PUBCHEM-ZINC01259779