MMsINC Database Search


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MMsINC code: MMs01038227

Type: Neutral
Formula: C₁₂H₈O₅

SMILES:

O1c2cc(OC(=O)C)cc3occ(CC1=O)c23

InChI:

InChI=1/C12H8O5/c1-6(13)16-8-3-9-12-7(5-15-9)2-11(14)17-10(12)4-8/h3-5H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.202 kcal/mol

Physical Properties
Molecular Weight: 232.191 g/mol	logS: -4.1255	SlogP: 1.81957	Reactive groups: 0

Topological Properties
Globularity: 0.0357293	Sterimol/B1: 2.82696	Sterimol/B2: 2.92971	Sterimol/B3: 4.28285
Sterimol/B4: 4.35945	Sterimol/L: 12.7764

Surface and Volume Properties
Accessible surface: 413.806	Positive charged surface: 222.304	Negative charged surface: 186.159	Volume: 195.125
Hydrophobic surface: 291.29	Hydrophilic surface: 122.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.