MMsINC Database Search


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MMsINC code: MMs01738485

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C\c1cc(OC)ccc1

InChI:

InChI=1/C16H12O4/c1-19-12-4-2-3-10(7-12)8-15-16(18)13-6-5-11(17)9-14(13)20-15/h2-9,17H,1H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5741 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.23692	SlogP: 3.017	Reactive groups: 1

Topological Properties
Globularity: 0.0295201	Sterimol/B1: 2.00308	Sterimol/B2: 3.92081	Sterimol/B3: 3.93313
Sterimol/B4: 4.17074	Sterimol/L: 16.8924

Surface and Volume Properties
Accessible surface: 486.162	Positive charged surface: 307.738	Negative charged surface: 178.424	Volume: 249.25
Hydrophobic surface: 397.981	Hydrophilic surface: 88.181

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.