MMsINC Database Search


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MMsINC code: MMs03363989

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O1C2=CC(=O)C=CC2=C(O)C(O)=C1c1cc(OC)c(O)cc1

InChI:

InChI=1/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,18-20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.717 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -3.5291	SlogP: 2.4925	Reactive groups: 1

Topological Properties
Globularity: 0.0600369	Sterimol/B1: 2.31419	Sterimol/B2: 2.36646	Sterimol/B3: 3.97743
Sterimol/B4: 7.18545	Sterimol/L: 14.6511

Surface and Volume Properties
Accessible surface: 506.865	Positive charged surface: 320.646	Negative charged surface: 181.098	Volume: 261
Hydrophobic surface: 326.915	Hydrophilic surface: 179.95

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.