MMsINC Database Search


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MMsINC code: MMs00591731

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

O1CC(=O)c2c1cc(OC(=O)c1cc(OC)c(OC)c(OC)c1)cc2

InChI:

InChI=1/C18H16O7/c1-21-15-6-10(7-16(22-2)17(15)23-3)18(20)25-11-4-5-12-13(19)9-24-14(12)8-11/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.501 kcal/mol

Physical Properties
Molecular Weight: 344.319 g/mol	logS: -4.15421	SlogP: 2.5067	Reactive groups: 0

Topological Properties
Globularity: 0.0515335	Sterimol/B1: 2.27934	Sterimol/B2: 3.30367	Sterimol/B3: 4.03833
Sterimol/B4: 9.50384	Sterimol/L: 17.6657

Surface and Volume Properties
Accessible surface: 600.854	Positive charged surface: 441.223	Negative charged surface: 159.631	Volume: 308.375
Hydrophobic surface: 488.041	Hydrophilic surface: 112.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.