MMsINC Database Search


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MMsINC code: MMs02575569

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

O1c2c(cc(OC)cc2)C(=O)C=C1c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H18O6/c1-21-12-5-6-15-13(9-12)14(20)10-16(25-15)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.466 kcal/mol

Physical Properties
Molecular Weight: 342.347 g/mol	logS: -4.75001	SlogP: 3.3372	Reactive groups: 1

Topological Properties
Globularity: 0.0150961	Sterimol/B1: 2.70918	Sterimol/B2: 2.89756	Sterimol/B3: 5.71788
Sterimol/B4: 5.87238	Sterimol/L: 18.338

Surface and Volume Properties
Accessible surface: 598.114	Positive charged surface: 450.112	Negative charged surface: 148.003	Volume: 315.875
Hydrophobic surface: 522.829	Hydrophilic surface: 75.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.