MMsINC Database Search


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MMsINC code: MMs02218075

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.712 kcal/mol

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

Topological Properties
Globularity: 0.0530157	Sterimol/B1: 2.56257	Sterimol/B2: 2.56568	Sterimol/B3: 4.83645
Sterimol/B4: 7.3049	Sterimol/L: 17.2857

Surface and Volume Properties
Accessible surface: 573.118	Positive charged surface: 427.606	Negative charged surface: 145.512	Volume: 304.125
Hydrophobic surface: 428.071	Hydrophilic surface: 145.047

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.