MMsINC Database Search


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MMsINC code: MMs02181889

Type: Neutral
Formula: C₁₃H₁₀O₅

SMILES:

O1c2cc(OC(=O)C)c(cc2C=CC1=O)C(=O)C

InChI:

InChI=1/C13H10O5/c1-7(14)10-5-9-3-4-13(16)18-11(9)6-12(10)17-8(2)15/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9289 kcal/mol

Physical Properties
Molecular Weight: 246.218 g/mol	logS: -3.43679	SlogP: 1.7467	Reactive groups: 0

Topological Properties
Globularity: 0.0329193	Sterimol/B1: 1.97125	Sterimol/B2: 2.53686	Sterimol/B3: 3.25956
Sterimol/B4: 7.42971	Sterimol/L: 13.0414

Surface and Volume Properties
Accessible surface: 441.707	Positive charged surface: 237.049	Negative charged surface: 204.658	Volume: 217.75
Hydrophobic surface: 309.837	Hydrophilic surface: 131.87

Pharmacophoric Properties
Hydrogen bond donors: 0	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.