MMsINC Database Search


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MMsINC code: MMs00019259

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O1c2c(c(O)c(O)c(OC)c2)C(=O)C=C1c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9325 kcal/mol

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

Topological Properties
Globularity: 0.00672118	Sterimol/B1: 2.11747	Sterimol/B2: 2.35615	Sterimol/B3: 2.39166
Sterimol/B4: 8.11673	Sterimol/L: 14.5335

Surface and Volume Properties
Accessible surface: 496.186	Positive charged surface: 306.334	Negative charged surface: 189.853	Volume: 255.25
Hydrophobic surface: 364.415	Hydrophilic surface: 131.771

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.