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PUBCHEM-ZINC05481348

 MMsINC code: MMs03281797
Type: Neutral
Formula: C14H18O3
SMILES:   OC1(CCCc2c1cccc2)C(C(O)=O)(C)C
InChI:   InChI=1/C14H18O3/c1-13(2,12(15)16)14(17)9-5-7-10-6-3-4-8-11(10)14/h3-4,6,8,17H,5,7,9H2,1-2H3,(H,15,16)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -2.33806  SlogP: 2.63277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226287  Sterimol/B1: 2.12648  Sterimol/B2: 4.63414  Sterimol/B3: 5.24321
  Sterimol/B4: 5.48437  Sterimol/L: 10.5879 
 
 Surface and Volume Properties
  Accessible surface: 412.683  Positive charged surface: 265  Negative charged surface: 147.683  Volume: 228.125
  Hydrophobic surface: 288.474  Hydrophilic surface: 124.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03281798
PUBCHEM-ZINC05481348