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ACROSORGANICS-ZINC02387049

 MMsINC code: MMs00013533
Type: Neutral
Formula: C12H16O4
SMILES:   O(C)c1ccc(cc1)C(O)C(C(O)=O)(C)C
InChI:   InChI=1/C12H16O4/c1-12(2,11(14)15)10(13)8-4-6-9(16-3)7-5-8/h4-7,10,13H,1-3H3,(H,14,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -1.48758  SlogP: 1.9349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114625  Sterimol/B1: 2.38118  Sterimol/B2: 3.08008  Sterimol/B3: 4.74368
  Sterimol/B4: 4.99156  Sterimol/L: 14.1092 
 
 Surface and Volume Properties
  Accessible surface: 421.067  Positive charged surface: 276.408  Negative charged surface: 144.659  Volume: 216.875
  Hydrophobic surface: 268.817  Hydrophilic surface: 152.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00013534
ACROSORGANICS-ZINC02387049