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PUBCHEM-ZINC02136761

 MMsINC code: MMs02875622
Type: Neutral
Formula: C18H20O3
SMILES:   OC(=O)CCc1cc(ccc1)-c1cc(ccc1)CCCO
InChI:   InChI=1/C18H20O3/c19-11-3-6-14-4-1-7-16(12-14)17-8-2-5-15(13-17)9-10-18(20)21/h1-2,4-5,7-8,12-13,19H,3,6,9-11H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -3.75831  SlogP: 3.29564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539101  Sterimol/B1: 2.14378  Sterimol/B2: 2.55759  Sterimol/B3: 4.45667
  Sterimol/B4: 7.8632  Sterimol/L: 17.918 
 
 Surface and Volume Properties
  Accessible surface: 568.149  Positive charged surface: 343.642  Negative charged surface: 213.436  Volume: 288.25
  Hydrophobic surface: 414.507  Hydrophilic surface: 153.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02875623
PUBCHEM-ZINC02136761