MMsINC Database Search


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MMsINC code: MMs01738445

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O\1c2c(ccc(OCC(OC)=O)c2)C(=O)/C/1=C\c1ccc(OC)cc1

InChI:

InChI=1/C19H16O6/c1-22-13-5-3-12(4-6-13)9-17-19(21)15-8-7-14(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)=116.048 kcal/mol

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

Topological Properties
Globularity: 0.0126671	Sterimol/B1: 2.53558	Sterimol/B2: 2.62192	Sterimol/B3: 3.51098
Sterimol/B4: 5.45628	Sterimol/L: 21.8585

Surface and Volume Properties
Accessible surface: 608.138	Positive charged surface: 409.732	Negative charged surface: 198.406	Volume: 313.75
Hydrophobic surface: 517.597	Hydrophilic surface: 90.541

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.