MMsINC Database Search


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MMsINC code: MMs02299466

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1CC(Cc2cc3OCOc3cc2)C(=O)c2cc(OC)c(O)cc12

InChI:

InChI=1/C18H16O6/c1-21-16-6-12-15(7-13(16)19)22-8-11(18(12)20)4-10-2-3-14-17(5-10)24-9-23-14/h2-3,5-7,11,19H,4,8-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4001 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -3.11839	SlogP: 2.56347	Reactive groups: 0

Topological Properties
Globularity: 0.0589716	Sterimol/B1: 2.364	Sterimol/B2: 3.09901	Sterimol/B3: 3.7421
Sterimol/B4: 8.56028	Sterimol/L: 16.0278

Surface and Volume Properties
Accessible surface: 544.018	Positive charged surface: 384.018	Negative charged surface: 160	Volume: 292.625
Hydrophobic surface: 395.411	Hydrophilic surface: 148.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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.