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ACROSORGANICS-ZINC01577187

 MMsINC code: MMs00009425
Type: Neutral
Formula: C12H16O2
SMILES:   OC(=O)CCCCCc1ccccc1
InChI:   InChI=1/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -2.84333  SlogP: 2.87407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663793  Sterimol/B1: 2.86334  Sterimol/B2: 3.6174  Sterimol/B3: 3.61923
  Sterimol/B4: 3.99609  Sterimol/L: 15.5534 
 
 Surface and Volume Properties
  Accessible surface: 440.815  Positive charged surface: 284.645  Negative charged surface: 156.171  Volume: 205.75
  Hydrophobic surface: 343.449  Hydrophilic surface: 97.366
 
 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


MMs00009426
ACROSORGANICS-ZINC01577187