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ACROSORGANICS-ZINC00225417

 MMsINC code: MMs00006503
Type: Neutral
Formula: C10H12O3
SMILES:   O(CC)c1ccc(cc1)CC(O)=O
InChI:   InChI=1/C10H12O3/c1-2-13-9-5-3-8(4-6-9)7-10(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)=33.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.79334  SlogP: 1.71237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560732  Sterimol/B1: 3.08197  Sterimol/B2: 3.14788  Sterimol/B3: 3.36165
  Sterimol/B4: 4.13489  Sterimol/L: 13.7006 
 
 Surface and Volume Properties
  Accessible surface: 395.099  Positive charged surface: 257.623  Negative charged surface: 137.476  Volume: 177.375
  Hydrophobic surface: 270.083  Hydrophilic surface: 125.016
 
 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


MMs00006504
ACROSORGANICS-ZINC00225417