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ACROSORGANICS-ZINC00161956

 MMsINC code: MMs00005983
Type: Neutral
Formula: C9H10O3
SMILES:   OC(C(O)=O)(C)c1ccccc1
InChI:   InChI=1/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.47895  SlogP: 1.2902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1812  Sterimol/B1: 2.22883  Sterimol/B2: 2.42457  Sterimol/B3: 4.56568
  Sterimol/B4: 4.92775  Sterimol/L: 10.4732 
 
 Surface and Volume Properties
  Accessible surface: 343.893  Positive charged surface: 187.996  Negative charged surface: 155.898  Volume: 157.5
  Hydrophobic surface: 210.713  Hydrophilic surface: 133.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00005984
ACROSORGANICS-ZINC00161956