MMsINC Database Search


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MMsINC code: MMs01788195

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

O1CC(O)C(O)C(O)C1Oc1cc2OC(=O)c3c(-c2cc1)cccc3

InChI:

InChI=1/C18H16O7/c19-13-8-23-18(16(21)15(13)20)24-9-5-6-11-10-3-1-2-4-12(10)17(22)25-14(11)7-9/h1-7,13,15-16,18-21H,8H2/t13-,15-,16+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.057 kcal/mol

Physical Properties
Molecular Weight: 344.319 g/mol	logS: -4.30653	SlogP: 0.704	Reactive groups: 0

Topological Properties
Globularity: 0.0355908	Sterimol/B1: 2.50535	Sterimol/B2: 3.15735	Sterimol/B3: 3.71778
Sterimol/B4: 6.51228	Sterimol/L: 16.7192

Surface and Volume Properties
Accessible surface: 553.827	Positive charged surface: 332.167	Negative charged surface: 210.968	Volume: 297.875
Hydrophobic surface: 355.363	Hydrophilic surface: 198.464

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.