MMsINC Database Search


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MMsINC code: MMs03219742

Type: Neutral
Formula: C₁₆H₁₀O₇

SMILES:

Oc1cc(O)c2c(c1C(=O)C)C(=O)c1c(C2=O)c(O)cc(O)c1

InChI:

InChI=1/C16H10O7/c1-5(17)11-9(20)4-10(21)13-14(11)15(22)7-2-6(18)3-8(19)12(7)16(13)23/h2-4,18-21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.14 kcal/mol

Physical Properties
Molecular Weight: 314.249 g/mol	logS: -2.74947	SlogP: 1.487	Reactive groups: 0

Topological Properties
Globularity: 0.0431279	Sterimol/B1: 2.23109	Sterimol/B2: 2.2603	Sterimol/B3: 4.06407
Sterimol/B4: 8.04716	Sterimol/L: 13.0587

Surface and Volume Properties
Accessible surface: 484.932	Positive charged surface: 278.906	Negative charged surface: 206.027	Volume: 256
Hydrophobic surface: 224.603	Hydrophilic surface: 260.329

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.