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NCID-ZINC01720998

 MMsINC code: MMs02345891
Type: Neutral
Formula: C17H18O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CCCC(O)=O
InChI:   InChI=1/C17H18O3/c18-17(19)8-4-7-14-9-11-16(12-10-14)20-13-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.328 g/mol  logS: -3.63117  SlogP: 3.93927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413472  Sterimol/B1: 3.54794  Sterimol/B2: 3.61359  Sterimol/B3: 3.82637
  Sterimol/B4: 3.91695  Sterimol/L: 19.007 
 
 Surface and Volume Properties
  Accessible surface: 553.259  Positive charged surface: 329.494  Negative charged surface: 223.765  Volume: 273.125
  Hydrophobic surface: 443.821  Hydrophilic surface: 109.438
 
 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


MMs02345892
NCID-ZINC01720998