MMsINC Database Search


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MMsINC code: MMs01879375

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1c2cc(OC(=O)C)ccc2C=C(c2ccc(OC)cc2OC)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.019 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -5.00277	SlogP: 3.0887	Reactive groups: 0

Topological Properties
Globularity: 0.0476222	Sterimol/B1: 3.89851	Sterimol/B2: 3.98502	Sterimol/B3: 4.17242
Sterimol/B4: 5.28711	Sterimol/L: 19.2868

Surface and Volume Properties
Accessible surface: 591.154	Positive charged surface: 389.945	Negative charged surface: 201.21	Volume: 312
Hydrophobic surface: 482.033	Hydrophilic surface: 109.121

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.