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APOLLO-ZINC01459065

 MMsINC code: MMs00049255
Type: Neutral
Formula: C10H12O3
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C10H12O3/c1-7-3-5-9(6-4-7)13-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -2.23223  SlogP: 1.84692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654033  Sterimol/B1: 2.56489  Sterimol/B2: 3.0867  Sterimol/B3: 3.61531
  Sterimol/B4: 4.50281  Sterimol/L: 12.8717 
 
 Surface and Volume Properties
  Accessible surface: 392.816  Positive charged surface: 229.11  Negative charged surface: 163.705  Volume: 177.5
  Hydrophobic surface: 272.406  Hydrophilic surface: 120.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00049256
APOLLO-ZINC01459065