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OAKWOOD-ZINC04294658

 MMsINC code: MMs02552243
Type: Neutral
Formula: C9H10O3
SMILES:   OC(C(O)=O)c1ccccc1C
InChI:   InChI=1/C9H10O3/c1-6-4-2-3-5-7(6)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.62566  SlogP: 1.20852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181682  Sterimol/B1: 2.26739  Sterimol/B2: 2.58593  Sterimol/B3: 3.79781
  Sterimol/B4: 6.08302  Sterimol/L: 9.90974 
 
 Surface and Volume Properties
  Accessible surface: 338.838  Positive charged surface: 185.058  Negative charged surface: 153.78  Volume: 157.375
  Hydrophobic surface: 215.84  Hydrophilic surface: 122.998
 
 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


MMs02552244
OAKWOOD-ZINC04294658