MMsINC Database Search


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MMsINC code: MMs00590910

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OC(OCC)=O)cc2

InChI:

InChI=1/C19H16O6/c1-3-22-19(21)25-14-7-8-15-16(10-14)23-11-17(18(15)20)24-13-6-4-5-12(2)9-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6901 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -5.52464	SlogP: 4.02582	Reactive groups: 1

Topological Properties
Globularity: 0.054101	Sterimol/B1: 2.58898	Sterimol/B2: 4.12629	Sterimol/B3: 4.12831
Sterimol/B4: 6.75689	Sterimol/L: 18.6758

Surface and Volume Properties
Accessible surface: 606.893	Positive charged surface: 352.14	Negative charged surface: 254.753	Volume: 311.25
Hydrophobic surface: 485.816	Hydrophilic surface: 121.077

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.