MMsINC Database Search


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MMsINC code: MMs02676339

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c3c(OC4OCCC34O)cc(OC)c2C2=C(C(=O)CC2)C1=O

InChI:

InChI=1/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h6,16,20H,2-5H2,1H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.447 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.42881	SlogP: 1.3686	Reactive groups: 1

Topological Properties
Globularity: 0.0566947	Sterimol/B1: 1.969	Sterimol/B2: 3.13347	Sterimol/B3: 3.88347
Sterimol/B4: 9.21966	Sterimol/L: 13.6939

Surface and Volume Properties
Accessible surface: 511.746	Positive charged surface: 351.004	Negative charged surface: 160.742	Volume: 276.375
Hydrophobic surface: 329.752	Hydrophilic surface: 181.994

Pharmacophoric Properties
Hydrogen bond donors: 1	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.