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ACROSORGANICS-ZINC00901641

 MMsINC code: MMs00008292
Type: Neutral
Formula: C9H10O3
SMILES:   Oc1ccc(cc1)C(C(O)=O)C
InChI:   InChI=1/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.25557  SlogP: 1.5803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170777  Sterimol/B1: 2.24497  Sterimol/B2: 3.67424  Sterimol/B3: 3.87811
  Sterimol/B4: 4.93983  Sterimol/L: 11.1542 
 
 Surface and Volume Properties
  Accessible surface: 354.36  Positive charged surface: 215.011  Negative charged surface: 139.349  Volume: 157.5
  Hydrophobic surface: 196.561  Hydrophilic surface: 157.799
 
 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


MMs00008293
ACROSORGANICS-ZINC00901641