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PUBCHEM-ZINC05560808

 MMsINC code: MMs03307133
Type: Neutral
Formula: C12H16O2
SMILES:   OC(=O)CC(CCC)c1ccccc1
InChI:   InChI=1/C12H16O2/c1-2-6-11(9-12(13)14)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,13,14)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -2.84333  SlogP: 3.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184348  Sterimol/B1: 2.40227  Sterimol/B2: 3.69866  Sterimol/B3: 3.74669
  Sterimol/B4: 6.94136  Sterimol/L: 12.3367 
 
 Surface and Volume Properties
  Accessible surface: 419.691  Positive charged surface: 270.617  Negative charged surface: 149.074  Volume: 203.5
  Hydrophobic surface: 310.246  Hydrophilic surface: 109.445
 
 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


MMs03307134
PUBCHEM-ZINC05560808