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ENAMINE-ZINC01676327

 MMsINC code: MMs01243299
Type: Neutral
Formula: C11H14O2
SMILES:   OC(=O)C(CCC)c1ccccc1
InChI:   InChI=1/C11H14O2/c1-2-6-10(11(12)13)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H,12,13)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.64796  SlogP: 2.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180003  Sterimol/B1: 2.44504  Sterimol/B2: 3.68236  Sterimol/B3: 3.89521
  Sterimol/B4: 6.17412  Sterimol/L: 12.3847 
 
 Surface and Volume Properties
  Accessible surface: 398.201  Positive charged surface: 247.502  Negative charged surface: 150.699  Volume: 186
  Hydrophobic surface: 296.576  Hydrophilic surface: 101.625
 
 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


MMs01243300
ENAMINE-ZINC01676327