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PUBCHEM-ZINC00395571

 MMsINC code: MMs02673148
Type: Neutral
Formula: C9H10O4
SMILES:   Oc1cc(cc(O)c1)CC(OC)=O
InChI:   InChI=1/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -1.10418  SlogP: 0.81327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.091027  Sterimol/B1: 2.16226  Sterimol/B2: 3.9273  Sterimol/B3: 4.15608
  Sterimol/B4: 4.15805  Sterimol/L: 12.1526 
 
 Surface and Volume Properties
  Accessible surface: 386.311  Positive charged surface: 272.864  Negative charged surface: 113.447  Volume: 169.125
  Hydrophobic surface: 241.728  Hydrophilic surface: 144.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.