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ENAMINE-ZINC02022909

 MMsINC code: MMs01247559
Type: Neutral
Formula: C12H16O2
SMILES:   OC(=O)Cc1ccc(cc1)CCCC
InChI:   InChI=1/C12H16O2/c1-2-3-4-10-5-7-11(8-6-10)9-12(13)14/h5-8H,2-4,9H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -3.43533  SlogP: 2.65624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635966  Sterimol/B1: 2.22963  Sterimol/B2: 3.61561  Sterimol/B3: 3.62157
  Sterimol/B4: 3.93528  Sterimol/L: 15.4863 
 
 Surface and Volume Properties
  Accessible surface: 435.194  Positive charged surface: 293.878  Negative charged surface: 141.316  Volume: 206.5
  Hydrophobic surface: 318.443  Hydrophilic surface: 116.751
 
 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


MMs01247560
ENAMINE-ZINC02022909