MMsINC Database Search


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MMsINC code: MMs00019399

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O1c2c(C(=O)C=C1c1ccc(O)cc1)c(O)cc(OC)c2

InChI:

InChI=1/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4983 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.87497	SlogP: 2.7226	Reactive groups: 1

Topological Properties
Globularity: 0.00583047	Sterimol/B1: 2.36541	Sterimol/B2: 2.38437	Sterimol/B3: 2.69108
Sterimol/B4: 6.63034	Sterimol/L: 16.1393

Surface and Volume Properties
Accessible surface: 493.366	Positive charged surface: 306.891	Negative charged surface: 186.475	Volume: 253.75
Hydrophobic surface: 351.08	Hydrophilic surface: 142.286

Pharmacophoric Properties
Hydrogen bond donors: 2	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.