MMsINC Database Search


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MMsINC code: MMs00117071

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O1C(=CC(OC1c1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C16H12O3/c17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13/h1-11,16H/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5246 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.15631	SlogP: 3.3952	Reactive groups: 0

Topological Properties
Globularity: 0.0209468	Sterimol/B1: 2.47336	Sterimol/B2: 3.09055	Sterimol/B3: 3.3345
Sterimol/B4: 7.06612	Sterimol/L: 14.4862

Surface and Volume Properties
Accessible surface: 475.068	Positive charged surface: 234.43	Negative charged surface: 240.638	Volume: 242.625
Hydrophobic surface: 409.173	Hydrophilic surface: 65.895

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.