MMsINC Database Search


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MMsINC code: MMs02229072

Type: Neutral
Formula: C₁₂H₁₀O₆

SMILES:

O(C)C1=CC(=O)c2c(C1=O)c(O)c(OC)cc2O

InChI:

InChI=1/C12H10O6/c1-17-7-3-5(13)9-6(14)4-8(18-2)12(16)10(9)11(7)15/h3-4,13,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4487 kcal/mol

Physical Properties
Molecular Weight: 250.206 g/mol	logS: -2.06225	SlogP: 1.0157	Reactive groups: 1

Topological Properties
Globularity: 0.0154158	Sterimol/B1: 2.3777	Sterimol/B2: 2.44284	Sterimol/B3: 3.9687
Sterimol/B4: 5.09725	Sterimol/L: 14.4253

Surface and Volume Properties
Accessible surface: 426.613	Positive charged surface: 304.589	Negative charged surface: 122.024	Volume: 210.75
Hydrophobic surface: 254.998	Hydrophilic surface: 171.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.