MMsINC Database Search


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MMsINC code: MMs00945419

Type: Neutral
Formula: C₁₆H₁₂O₇

SMILES:

O1c2c(C(=O)C(O)=C1c1cc(O)c(O)cc1)c(O)cc(O)c2C

InChI:

InChI=1/C16H12O7/c1-6-9(18)5-11(20)12-13(21)14(22)16(23-15(6)12)7-2-3-8(17)10(19)4-7/h2-5,17-20,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.417 kcal/mol

Physical Properties
Molecular Weight: 316.265 g/mol	logS: -2.93524	SlogP: 2.31932	Reactive groups: 1

Topological Properties
Globularity: 0.0513043	Sterimol/B1: 2.02019	Sterimol/B2: 3.05373	Sterimol/B3: 3.51437
Sterimol/B4: 7.72549	Sterimol/L: 14.7102

Surface and Volume Properties
Accessible surface: 514.328	Positive charged surface: 324.319	Negative charged surface: 190.008	Volume: 265.375
Hydrophobic surface: 257.915	Hydrophilic surface: 256.413

Pharmacophoric Properties
Hydrogen bond donors: 5	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.