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ASINEX-ZINC02650680

 MMsINC code: MMs00275941
Type: Neutral
Formula: C12H12O3
SMILES:   o1c2c(ccc(C)c2C)c(c1)CC(O)=O
InChI:   InChI=1/C12H12O3/c1-7-3-4-10-9(5-11(13)14)6-15-12(10)8(7)2/h3-4,6H,5H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.225 g/mol  logS: -3.49547  SlogP: 2.67671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621546  Sterimol/B1: 2.96285  Sterimol/B2: 3.09448  Sterimol/B3: 3.27338
  Sterimol/B4: 5.42104  Sterimol/L: 12.3073 
 
 Surface and Volume Properties
  Accessible surface: 410.337  Positive charged surface: 239.079  Negative charged surface: 168.191  Volume: 196.625
  Hydrophobic surface: 311.351  Hydrophilic surface: 98.986
 
 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


MMs00275942
ASINEX-ZINC02650680