MMsINC Database Search


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MMsINC code: MMs02741699

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

O1c2c(C(O)CC1c1cc(O)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2101 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -1.87699	SlogP: 2.2572	Reactive groups: 0

Topological Properties
Globularity: 0.0693797	Sterimol/B1: 2.48708	Sterimol/B2: 3.69367	Sterimol/B3: 4.20357
Sterimol/B4: 5.32307	Sterimol/L: 14.6893

Surface and Volume Properties
Accessible surface: 492.543	Positive charged surface: 312.368	Negative charged surface: 180.174	Volume: 252
Hydrophobic surface: 264.864	Hydrophilic surface: 227.679

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.