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CHEMDIV-ZINC06919208

 MMsINC code: MMs01062767
Type: Neutral
Formula: C11H10O4
SMILES:   o1c2c(cc1CC(O)=O)cccc2OC
InChI:   InChI=1/C11H10O4/c1-14-9-4-2-3-7-5-8(6-10(12)13)15-11(7)9/h2-5H,6H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.197 g/mol  logS: -3.06438  SlogP: 2.06847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530877  Sterimol/B1: 2.55792  Sterimol/B2: 2.88296  Sterimol/B3: 3.32195
  Sterimol/B4: 6.80802  Sterimol/L: 12.4938 
 
 Surface and Volume Properties
  Accessible surface: 410.719  Positive charged surface: 267.508  Negative charged surface: 137.639  Volume: 187.75
  Hydrophobic surface: 293.399  Hydrophilic surface: 117.32
 
 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


MMs01062768
CHEMDIV-ZINC06919208