MMsINC Database Search


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MMsINC code: MMs02213237

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O1c2c(cc3OCOc3c2)C(CC1(O)C)c1cccc(OC)c1O

InChI:

InChI=1/C18H18O6/c1-18(20)8-12(10-4-3-5-13(21-2)17(10)19)11-6-15-16(23-9-22-15)7-14(11)24-18/h3-7,12,19-20H,8-9H2,1-2H3/t12-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8404 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.28752	SlogP: 2.7524	Reactive groups: 0

Topological Properties
Globularity: 0.150349	Sterimol/B1: 2.63052	Sterimol/B2: 2.87976	Sterimol/B3: 5.70994
Sterimol/B4: 9.38468	Sterimol/L: 13.8287

Surface and Volume Properties
Accessible surface: 540.414	Positive charged surface: 374.869	Negative charged surface: 165.544	Volume: 297.75
Hydrophobic surface: 367.079	Hydrophilic surface: 173.335

Pharmacophoric Properties
Hydrogen bond donors: 2	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.