MMsINC Database Search


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MMsINC code: MMs02621343

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1C=C(Oc2ccccc2C)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C16H12O4/c1-10-4-2-3-5-13(10)20-15-9-19-14-8-11(17)6-7-12(14)16(15)18/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7678 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.09905	SlogP: 3.19612	Reactive groups: 1

Topological Properties
Globularity: 0.110897	Sterimol/B1: 2.4728	Sterimol/B2: 2.54268	Sterimol/B3: 5.27076
Sterimol/B4: 5.39719	Sterimol/L: 14.7391

Surface and Volume Properties
Accessible surface: 476.923	Positive charged surface: 260.136	Negative charged surface: 216.788	Volume: 245.875
Hydrophobic surface: 387.419	Hydrophilic surface: 89.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.