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PUBCHEM-ZINC05832385

 MMsINC code: MMs03406163
Type: Neutral
Formula: C11H14O2
SMILES:   OC(=O)c1ccccc1CCCC
InChI:   InChI=1/C11H14O2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h4-5,7-8H,2-3,6H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -3.37386  SlogP: 2.72737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093468  Sterimol/B1: 2.21655  Sterimol/B2: 4.00253  Sterimol/B3: 4.03801
  Sterimol/B4: 5.33538  Sterimol/L: 12.4034 
 
 Surface and Volume Properties
  Accessible surface: 391.114  Positive charged surface: 253.63  Negative charged surface: 137.484  Volume: 187
  Hydrophobic surface: 292.448  Hydrophilic surface: 98.666
 
 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


MMs03406164
PUBCHEM-ZINC05832385