MMsINC Database Search


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MMsINC code: MMs03759812

Type: Neutral
Formula: C₁₂H₈O₅

SMILES:

O1c2c(cc3c(occ3)c2OC)C(O)=CC1=O

InChI:

InChI=1/C12H8O5/c1-15-12-10-6(2-3-16-10)4-7-8(13)5-9(14)17-11(7)12/h2-5,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8379 kcal/mol

Physical Properties
Molecular Weight: 232.191 g/mol	logS: -3.94079	SlogP: 2.2593	Reactive groups: 0

Topological Properties
Globularity: 0.0269555	Sterimol/B1: 2.09392	Sterimol/B2: 2.48927	Sterimol/B3: 2.9465
Sterimol/B4: 7.68043	Sterimol/L: 12.0333

Surface and Volume Properties
Accessible surface: 409.042	Positive charged surface: 234.296	Negative charged surface: 168.361	Volume: 197.625
Hydrophobic surface: 286.813	Hydrophilic surface: 122.229

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.