MMsINC Database Search


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MMsINC code: MMs02398433

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

O1c2c(c(OC)c(O)c(OC)c2)C(=O)CC1c1ccc(O)cc1

InChI:

InChI=1/C17H16O6/c1-21-14-8-13-15(17(22-2)16(14)20)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-6,8,12,18,20H,7H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6721 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -2.91569	SlogP: 2.917	Reactive groups: 0

Topological Properties
Globularity: 0.0695805	Sterimol/B1: 2.27903	Sterimol/B2: 3.66324	Sterimol/B3: 3.72755
Sterimol/B4: 9.12124	Sterimol/L: 15.25

Surface and Volume Properties
Accessible surface: 546.927	Positive charged surface: 390.245	Negative charged surface: 156.682	Volume: 284.5
Hydrophobic surface: 402.612	Hydrophilic surface: 144.315

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: no related molecules available.