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ACROSORGANICS-ZINC00155683

 MMsINC code: MMs00005220
Type: Neutral
Formula: C14H18O2
SMILES:   OC(=O)C1(CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C14H18O2/c1-11-5-7-12(8-6-11)14(13(15)16)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.296 g/mol  logS: -3.73683  SlogP: 3.28152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125708  Sterimol/B1: 3.19278  Sterimol/B2: 3.48368  Sterimol/B3: 4.23283
  Sterimol/B4: 4.41274  Sterimol/L: 12.9674 
 
 Surface and Volume Properties
  Accessible surface: 427.483  Positive charged surface: 282.084  Negative charged surface: 145.399  Volume: 224.125
  Hydrophobic surface: 361.968  Hydrophilic surface: 65.515
 
 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


MMs00005221
ACROSORGANICS-ZINC00155683