MMsINC Database Search


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MMsINC code: MMs00063524

Type: Neutral
Formula: C₁₈H₁₄O₆

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OC(C(O)=O)C)c2

InChI:

InChI=1/C18H14O6/c1-10(18(21)22)23-12-7-13(19)17-14(20)9-15(24-16(17)8-12)11-5-3-2-4-6-11/h2-10,19H,1H3,(H,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2157 kcal/mol

Physical Properties
Molecular Weight: 326.304 g/mol	logS: -4.55997	SlogP: 2.8603	Reactive groups: 1

Topological Properties
Globularity: 0.0198214	Sterimol/B1: 2.22302	Sterimol/B2: 3.9255	Sterimol/B3: 4.74078
Sterimol/B4: 5.27549	Sterimol/L: 17.4129

Surface and Volume Properties
Accessible surface: 559.164	Positive charged surface: 309.828	Negative charged surface: 249.335	Volume: 289.5
Hydrophobic surface: 357.899	Hydrophilic surface: 201.265

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00063525
ASINEX-ZINC00044209