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MDPI-ZINC01764869

 MMsINC code: MMs02176136
Type: Neutral
Formula: C12H16O2
SMILES:   OC(=O)CCC(Cc1ccccc1)C
InChI:   InChI=1/C12H16O2/c1-10(7-8-12(13)14)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -2.84333  SlogP: 2.72997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788622  Sterimol/B1: 2.16338  Sterimol/B2: 2.37761  Sterimol/B3: 3.86198
  Sterimol/B4: 5.22138  Sterimol/L: 14.5123 
 
 Surface and Volume Properties
  Accessible surface: 415.901  Positive charged surface: 258.956  Negative charged surface: 156.945  Volume: 203.75
  Hydrophobic surface: 301.014  Hydrophilic surface: 114.887
 
 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


MMs02176137
MDPI-ZINC01764869