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PUBCHEM-ZINC02127667

 MMsINC code: MMs02874198
Type: Neutral
Formula: C17H20O
SMILES:   OCc1ccc(cc1)-c1ccccc1CCCC
InChI:   InChI=1/C17H20O/c1-2-3-6-15-7-4-5-8-17(15)16-11-9-14(13-18)10-12-16/h4-5,7-12,18H,2-3,6,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.346 g/mol  logS: -5.60186  SlogP: 4.45487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14724  Sterimol/B1: 2.48081  Sterimol/B2: 2.61542  Sterimol/B3: 4.55562
  Sterimol/B4: 9.50412  Sterimol/L: 13.8678 
 
 Surface and Volume Properties
  Accessible surface: 501.436  Positive charged surface: 332.535  Negative charged surface: 166.011  Volume: 265.625
  Hydrophobic surface: 415.497  Hydrophilic surface: 85.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.