MMsINC Database Search


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MMsINC code: MMs03483005

Type: Neutral
Formula: C₁₆H₁₄O₈

SMILES:

O1c2c(C(=O)C(O)C1c1cc(OC)c(O)c(O)c1)c(O)cc(O)c2

InChI:

InChI=1/C16H14O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,15-20,22H,1H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.576 kcal/mol

Physical Properties
Molecular Weight: 334.28 g/mol	logS: -2.05695	SlogP: 1.2904	Reactive groups: 0

Topological Properties
Globularity: 0.103414	Sterimol/B1: 2.3189	Sterimol/B2: 2.43438	Sterimol/B3: 5.10558
Sterimol/B4: 7.11726	Sterimol/L: 14.5876

Surface and Volume Properties
Accessible surface: 539.723	Positive charged surface: 369.151	Negative charged surface: 170.572	Volume: 277.125
Hydrophobic surface: 270.179	Hydrophilic surface: 269.544

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.