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PUBCHEM-ZINC04773256

 MMsINC code: MMs03168939
Type: Neutral
Formula: C11H14O2
SMILES:   OC(=O)CCC(C)c1ccccc1
InChI:   InChI=1/C11H14O2/c1-9(7-8-11(12)13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.32811  SlogP: 2.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151517  Sterimol/B1: 2.30023  Sterimol/B2: 2.32592  Sterimol/B3: 4.63214
  Sterimol/B4: 5.34887  Sterimol/L: 13.0906 
 
 Surface and Volume Properties
  Accessible surface: 397.125  Positive charged surface: 239.785  Negative charged surface: 157.34  Volume: 188.625
  Hydrophobic surface: 280.032  Hydrophilic surface: 117.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03168940
PUBCHEM-ZINC04773256