MMsINC Database Search


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MMsINC code: MMs03481508

Type: Neutral
Formula: C₁₃H₈O₅

SMILES:

O1c2c(C=CC1=O)cc1cc(oc1c2)C(OC)=O

InChI:

InChI=1/C13H8O5/c1-16-13(15)11-5-8-4-7-2-3-12(14)18-9(7)6-10(8)17-11/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.247 kcal/mol

Physical Properties
Molecular Weight: 244.202 g/mol	logS: -4.75098	SlogP: 2.1516	Reactive groups: 0

Topological Properties
Globularity: 0.00422161	Sterimol/B1: 2.37488	Sterimol/B2: 2.37523	Sterimol/B3: 3.41811
Sterimol/B4: 4.48335	Sterimol/L: 15.1085

Surface and Volume Properties
Accessible surface: 441.541	Positive charged surface: 257.366	Negative charged surface: 178.363	Volume: 210.875
Hydrophobic surface: 315.502	Hydrophilic surface: 126.039

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.