MMsINC Database Search


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MMsINC code: MMs01793746

Type: Neutral
Formula: C₁₉H₁₂O₆

SMILES:

O1c2cc(O)ccc2C=C(C2=CC(Oc3c2ccc(OC)c3)=O)C1=O

InChI:

InChI=1/C19H12O6/c1-23-12-4-5-13-14(9-18(21)24-17(13)8-12)15-6-10-2-3-11(20)7-16(10)25-19(15)22/h2-9,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.675 kcal/mol

Physical Properties
Molecular Weight: 336.299 g/mol	logS: -5.65907	SlogP: 2.7058	Reactive groups: 0

Topological Properties
Globularity: 0.0607337	Sterimol/B1: 1.969	Sterimol/B2: 3.27446	Sterimol/B3: 4.16772
Sterimol/B4: 9.16324	Sterimol/L: 16.0552

Surface and Volume Properties
Accessible surface: 541.271	Positive charged surface: 315.749	Negative charged surface: 225.522	Volume: 292.375
Hydrophobic surface: 369.358	Hydrophilic surface: 171.913

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.