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PUBCHEM-ZINC06484308

 MMsINC code: MMs03760516
Type: Neutral
Formula: C17H18O3
SMILES:   OC(C(O)=O)(c1cc(cc(C)c1C)C)c1ccccc1
InChI:   InChI=1/C17H18O3/c1-11-9-12(2)13(3)15(10-11)17(20,16(18)19)14-7-5-4-6-8-14/h4-10,20H,1-3H3,(H,18,19)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.328 g/mol  logS: -4.3414  SlogP: 3.24386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230902  Sterimol/B1: 3.70756  Sterimol/B2: 3.99405  Sterimol/B3: 4.79094
  Sterimol/B4: 6.63249  Sterimol/L: 12.8905 
 
 Surface and Volume Properties
  Accessible surface: 486.206  Positive charged surface: 278.586  Negative charged surface: 207.62  Volume: 266.75
  Hydrophobic surface: 388.098  Hydrophilic surface: 98.108
 
 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


MMs03760517
PUBCHEM-ZINC06484308