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AURORAFEINCHEMIE-ZINC04063198

 MMsINC code: MMs00465083
Type: Neutral
Formula: C10H10O4
SMILES:   O1C(C1C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C10H10O4/c1-13-7-4-2-6(3-5-7)8-9(14-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -1.69614  SlogP: 1.3152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164002  Sterimol/B1: 3.41904  Sterimol/B2: 3.55338  Sterimol/B3: 3.90877
  Sterimol/B4: 4.44329  Sterimol/L: 12.1931 
 
 Surface and Volume Properties
  Accessible surface: 385.938  Positive charged surface: 258.831  Negative charged surface: 127.107  Volume: 177.75
  Hydrophobic surface: 271.724  Hydrophilic surface: 114.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00465084
AURORAFEINCHEMIE-ZINC04063198