MMsINC Database Search


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MMsINC code: MMs01738134

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O\1c2c(ccc(OCC(OC)=O)c2)C(=O)/C/1=C\c1cc(OC)ccc1

InChI:

InChI=1/C19H16O6/c1-22-13-5-3-4-12(8-13)9-17-19(21)15-7-6-14(10-16(15)25-17)24-11-18(20)23-2/h3-10H,11H2,1-2H3/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.035 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -5.05742	SlogP: 2.8632	Reactive groups: 1

Topological Properties
Globularity: 0.0150091	Sterimol/B1: 2.04277	Sterimol/B2: 3.42154	Sterimol/B3: 4.03265
Sterimol/B4: 4.54498	Sterimol/L: 21.9763

Surface and Volume Properties
Accessible surface: 600.032	Positive charged surface: 405.306	Negative charged surface: 194.726	Volume: 312.75
Hydrophobic surface: 508.555	Hydrophilic surface: 91.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.