MMsINC Database Search


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MMsINC code: MMs02669834

Type: Neutral
Formula: C₁₃H₁₀O₆

SMILES:

O1c2c(C=CC1=O)c(OC(=O)C)cc(OC(=O)C)c2

InChI:

InChI=1/C13H10O6/c1-7(14)17-9-5-11(18-8(2)15)10-3-4-13(16)19-12(10)6-9/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4501 kcal/mol

Physical Properties
Molecular Weight: 262.217 g/mol	logS: -3.47804	SlogP: 1.4694	Reactive groups: 0

Topological Properties
Globularity: 0.0379762	Sterimol/B1: 2.88672	Sterimol/B2: 3.32345	Sterimol/B3: 4.48628
Sterimol/B4: 7.324	Sterimol/L: 13.2034

Surface and Volume Properties
Accessible surface: 469.094	Positive charged surface: 250.109	Negative charged surface: 218.985	Volume: 226.75
Hydrophobic surface: 321.431	Hydrophilic surface: 147.663

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.