MMsINC Database Search


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MMsINC code: MMs00497814

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(cccc2)C(=O)C(O)=C1c1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1076 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.27295	SlogP: 3.1971	Reactive groups: 1

Topological Properties
Globularity: 0.0760446	Sterimol/B1: 2.23686	Sterimol/B2: 2.26517	Sterimol/B3: 4.0333
Sterimol/B4: 7.31025	Sterimol/L: 14.1887

Surface and Volume Properties
Accessible surface: 482.617	Positive charged surface: 306.183	Negative charged surface: 176.434	Volume: 248.25
Hydrophobic surface: 400.923	Hydrophilic surface: 81.694

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.