MMsINC Database Search


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MMsINC code: MMs00594264

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O1c2c(ccc(O)c2O)C(=O)C(Oc2ccccc2)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8392 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.88279	SlogP: 2.9834	Reactive groups: 1

Topological Properties
Globularity: 0.0903711	Sterimol/B1: 2.2891	Sterimol/B2: 3.25828	Sterimol/B3: 4.31667
Sterimol/B4: 6.86991	Sterimol/L: 15.0679

Surface and Volume Properties
Accessible surface: 492.411	Positive charged surface: 278.948	Negative charged surface: 213.463	Volume: 255.125
Hydrophobic surface: 363.818	Hydrophilic surface: 128.593

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.