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ACROSORGANICS-ZINC01747127

 MMsINC code: MMs00011810
Type: Neutral
Formula: C10H12O3
SMILES:   O(CCC)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)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)=32.1655 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: 0.0173329  Sterimol/B1: 2.37536  Sterimol/B2: 2.37662  Sterimol/B3: 2.8197
  Sterimol/B4: 4.8957  Sterimol/L: 13.9349 
 
 Surface and Volume Properties
  Accessible surface: 398.718  Positive charged surface: 249.011  Negative charged surface: 149.706  Volume: 177.125
  Hydrophobic surface: 273.635  Hydrophilic surface: 125.083
 
 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


MMs00011811
ACROSORGANICS-ZINC01747127