MMsINC Database Search


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MMsINC code: MMs03493604

Type: Neutral
Formula: C₁₇H₁₄O₈

SMILES:

O1C2Oc3cc(OC)c4C5=C(C(=O)CC5O)C(Oc4c3C2CC1O)=O

InChI:

InChI=1/C17H14O8/c1-22-8-4-9-11(5-2-10(20)24-17(5)23-9)15-14(8)12-6(18)3-7(19)13(12)16(21)25-15/h4-6,10,17-18,20H,2-3H2,1H3/t5-,6+,10-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.155 kcal/mol

Physical Properties
Molecular Weight: 346.291 g/mol	logS: -3.16111	SlogP: 0.2423	Reactive groups: 1

Topological Properties
Globularity: 0.0450787	Sterimol/B1: 1.969	Sterimol/B2: 2.90508	Sterimol/B3: 3.31839
Sterimol/B4: 9.2319	Sterimol/L: 14.6512

Surface and Volume Properties
Accessible surface: 528.959	Positive charged surface: 363.5	Negative charged surface: 165.46	Volume: 284.625
Hydrophobic surface: 291.42	Hydrophilic surface: 237.539

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.