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ACROSORGANICS-ZINC00120469

 MMsINC code: MMs00004276
Type: Neutral
Formula: C9H10O3
SMILES:   O(CC)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.73187  SlogP: 1.7835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160298  Sterimol/B1: 2.37542  Sterimol/B2: 2.3761  Sterimol/B3: 3.41941
  Sterimol/B4: 4.1412  Sterimol/L: 12.7259 
 
 Surface and Volume Properties
  Accessible surface: 366.637  Positive charged surface: 225.622  Negative charged surface: 141.016  Volume: 160.5
  Hydrophobic surface: 238.868  Hydrophilic surface: 127.769
 
 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


MMs00004277
ACROSORGANICS-ZINC00120469