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ALFAAESAR-ZINC02545403

 MMsINC code: MMs00023512
Type: Neutral
Formula: C10H8O4
SMILES:   O1c2c(C=CC1=O)ccc(OC)c2O
InChI:   InChI=1/C10H8O4/c1-13-7-4-2-6-3-5-8(11)14-10(6)9(7)12/h2-5,12H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.17 g/mol  logS: -2.45943  SlogP: 1.333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134287  Sterimol/B1: 2.33721  Sterimol/B2: 2.40905  Sterimol/B3: 4.07416
  Sterimol/B4: 4.37351  Sterimol/L: 12.2174 
 
 Surface and Volume Properties
  Accessible surface: 374.011  Positive charged surface: 236.085  Negative charged surface: 137.925  Volume: 169.5
  Hydrophobic surface: 253.308  Hydrophilic surface: 120.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.