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CHEMSTAR-ZINC00758814

 MMsINC code: MMs01076491
Type: Neutral
Formula: C17H18O3
SMILES:   O(c1cc(ccc1C(C)C)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H18O3/c1-11(2)15-9-4-12(3)10-16(15)20-14-7-5-13(6-8-14)17(18)19/h4-11H,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.328 g/mol  logS: -4.80182  SlogP: 4.60892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112485  Sterimol/B1: 2.19732  Sterimol/B2: 3.66743  Sterimol/B3: 3.748
  Sterimol/B4: 7.81404  Sterimol/L: 14.4843 
 
 Surface and Volume Properties
  Accessible surface: 524.195  Positive charged surface: 322.375  Negative charged surface: 201.82  Volume: 274.25
  Hydrophobic surface: 388.494  Hydrophilic surface: 135.701
 
 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


MMs01076492
CHEMSTAR-ZINC00758814