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ALFAAESAR-ZINC02572613

 MMsINC code: MMs00023979
Type: Neutral
Formula: C10H12O3
SMILES:   O(CCC)c1ccccc1C(O)=O
InChI:   InChI=1/C10H12O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.93364  SlogP: 2.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239129  Sterimol/B1: 2.37772  Sterimol/B2: 2.37965  Sterimol/B3: 4.71071
  Sterimol/B4: 5.02692  Sterimol/L: 12.0621 
 
 Surface and Volume Properties
  Accessible surface: 395.371  Positive charged surface: 259.001  Negative charged surface: 136.369  Volume: 179.375
  Hydrophobic surface: 281.578  Hydrophilic surface: 113.793
 
 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


MMs00023980
ALFAAESAR-ZINC02572613