MMsINC Database Search


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MMsINC code: MMs02309618

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(OC)c(OC)cc1)c(O)cc(O)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.777 kcal/mol

Physical Properties
Molecular Weight: 344.319 g/mol	logS: -4.01176	SlogP: 2.7053	Reactive groups: 1

Topological Properties
Globularity: 0.101372	Sterimol/B1: 2.52064	Sterimol/B2: 4.75036	Sterimol/B3: 5.22994
Sterimol/B4: 5.76281	Sterimol/L: 16.3412

Surface and Volume Properties
Accessible surface: 569.547	Positive charged surface: 430.486	Negative charged surface: 139.061	Volume: 304.875
Hydrophobic surface: 422.967	Hydrophilic surface: 146.58

Pharmacophoric Properties
Hydrogen bond donors: 2	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.