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PUBCHEM-ZINC00401335

 MMsINC code: MMs02675767
Type: Neutral
Formula: C10H12O3
SMILES:   O(C)c1ccccc1C(C(O)=O)C
InChI:   InChI=1/C10H12O3/c1-7(10(11)12)8-5-3-4-6-9(8)13-2/h3-7H,1-2H3,(H,11,12)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.6679  SlogP: 1.8833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18099  Sterimol/B1: 2.34063  Sterimol/B2: 4.31118  Sterimol/B3: 5.05706
  Sterimol/B4: 5.38647  Sterimol/L: 9.94462 
 
 Surface and Volume Properties
  Accessible surface: 384.101  Positive charged surface: 261.964  Negative charged surface: 122.137  Volume: 178.5
  Hydrophobic surface: 273.106  Hydrophilic surface: 110.995
 
 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


MMs02675768
PUBCHEM-ZINC00401335