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ACROSORGANICS-ZINC00404949

 MMsINC code: MMs00007785
Type: Neutral
Formula: C13H16O2
SMILES:   OC(=O)C1(CCCCC1)c1ccccc1
InChI:   InChI=1/C13H16O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -3.26291  SlogP: 2.9731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182339  Sterimol/B1: 3.16451  Sterimol/B2: 3.57268  Sterimol/B3: 4.28847
  Sterimol/B4: 4.45888  Sterimol/L: 12.0738 
 
 Surface and Volume Properties
  Accessible surface: 398.066  Positive charged surface: 256.143  Negative charged surface: 141.923  Volume: 207.25
  Hydrophobic surface: 332.194  Hydrophilic surface: 65.872
 
 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


MMs00007786
ACROSORGANICS-ZINC00404949