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ASINEX-ZINC01600285

 MMsINC code: MMs00255417
Type: Neutral
Formula: C11H12O3
SMILES:   O(C)c1ccc(cc1CC=C)C(O)=O
InChI:   InChI=1/C11H12O3/c1-3-4-8-7-9(11(12)13)5-6-10(8)14-2/h3,5-7H,1,4H2,2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.214 g/mol  logS: -2.56282  SlogP: 2.12187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820908  Sterimol/B1: 1.969  Sterimol/B2: 2.88866  Sterimol/B3: 3.0387
  Sterimol/B4: 8.02423  Sterimol/L: 11.3653 
 
 Surface and Volume Properties
  Accessible surface: 410.018  Positive charged surface: 271.383  Negative charged surface: 138.636  Volume: 192.5
  Hydrophobic surface: 265.082  Hydrophilic surface: 144.936
 
 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


MMs00255418
ASINEX-ZINC01600285