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PUBCHEM-ZINC00556191

 MMsINC code: MMs02701977
Type: Neutral
Formula: C10H12O3
SMILES:   O(C(C(O)=O)C)c1ccccc1C
InChI:   InChI=1/C10H12O3/c1-7-5-3-4-6-9(7)13-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.91878  SlogP: 1.84692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922531  Sterimol/B1: 1.98871  Sterimol/B2: 2.8755  Sterimol/B3: 3.16153
  Sterimol/B4: 6.7787  Sterimol/L: 11.6385 
 
 Surface and Volume Properties
  Accessible surface: 380.088  Positive charged surface: 229.268  Negative charged surface: 150.819  Volume: 177.625
  Hydrophobic surface: 267.987  Hydrophilic surface: 112.101
 
 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


MMs02701978
PUBCHEM-ZINC00556191