MMsINC Database Search


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MMsINC code: MMs02091603

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1C=C(C(=O)c2cc(OC)c(O)cc12)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9794 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -3.94771	SlogP: 3.017	Reactive groups: 1

Topological Properties
Globularity: 0.0332164	Sterimol/B1: 1.99999	Sterimol/B2: 2.61926	Sterimol/B3: 3.26926
Sterimol/B4: 6.90818	Sterimol/L: 14.715

Surface and Volume Properties
Accessible surface: 488.659	Positive charged surface: 293.661	Negative charged surface: 194.997	Volume: 248.75
Hydrophobic surface: 400.71	Hydrophilic surface: 87.949

Pharmacophoric Properties
Hydrogen bond donors: 1	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.