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ALFAAESAR-ZINC02517098

 MMsINC code: MMs00023378
Type: Neutral
Formula: C11H12O3
SMILES:   OC(=O)C(=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C11H12O3/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14/h4-5H,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.214 g/mol  logS: -3.10739  SlogP: 1.87916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944436  Sterimol/B1: 3.12793  Sterimol/B2: 3.76116  Sterimol/B3: 4.70637
  Sterimol/B4: 4.85586  Sterimol/L: 11.8224 
 
 Surface and Volume Properties
  Accessible surface: 391.544  Positive charged surface: 214.922  Negative charged surface: 176.622  Volume: 188.125
  Hydrophobic surface: 276.082  Hydrophilic surface: 115.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00023379
ALFAAESAR-ZINC02517098