MMsINC Database Search


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MMsINC code: MMs00063674

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OCC(OCC)=O)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2902 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -4.9723	SlogP: 2.9503	Reactive groups: 1

Topological Properties
Globularity: 0.00497357	Sterimol/B1: 2.41393	Sterimol/B2: 2.41842	Sterimol/B3: 4.55621
Sterimol/B4: 6.01201	Sterimol/L: 20.36

Surface and Volume Properties
Accessible surface: 605.108	Positive charged surface: 362.813	Negative charged surface: 242.295	Volume: 309.625
Hydrophobic surface: 449.982	Hydrophilic surface: 155.126

Pharmacophoric Properties
Hydrogen bond donors: 1	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.