MMsINC Database Search


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MMsINC code: MMs02553382

Type: Neutral
Formula: C₁₇H₁₂O₇

SMILES:

Oc1cc2c(c(C)c1C(OC)=O)C(=O)c1c(cc(O)cc1O)C2=O

InChI:

InChI=1/C17H12O7/c1-6-12-9(5-11(20)13(6)17(23)24-2)15(21)8-3-7(18)4-10(19)14(8)16(12)22/h3-5,18-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.294 kcal/mol

Physical Properties
Molecular Weight: 328.276 g/mol	logS: -3.6548	SlogP: 1.67382	Reactive groups: 0

Topological Properties
Globularity: 0.0223335	Sterimol/B1: 2.68312	Sterimol/B2: 2.87133	Sterimol/B3: 3.41691
Sterimol/B4: 6.74748	Sterimol/L: 16.0932

Surface and Volume Properties
Accessible surface: 516.749	Positive charged surface: 327.202	Negative charged surface: 189.547	Volume: 277.625
Hydrophobic surface: 293.312	Hydrophilic surface: 223.437

Pharmacophoric Properties
Hydrogen bond donors: 3	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.