MMsINC Database Search


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MMsINC code: MMs00490854

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

o1cc(c2cc(O)ccc12)C(=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4504 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.59145	SlogP: 3.378	Reactive groups: 0

Topological Properties
Globularity: 0.0178505	Sterimol/B1: 2.51498	Sterimol/B2: 2.93289	Sterimol/B3: 3.26081
Sterimol/B4: 5.3021	Sterimol/L: 16.1992

Surface and Volume Properties
Accessible surface: 482.242	Positive charged surface: 274.868	Negative charged surface: 202.289	Volume: 247
Hydrophobic surface: 377.465	Hydrophilic surface: 104.777

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.