MMsINC Database Search


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MMsINC code: MMs01751790

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C/c1ccccc1C

InChI:

InChI=1/C16H12O3/c1-10-4-2-3-5-11(10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0787 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.66046	SlogP: 3.31682	Reactive groups: 1

Topological Properties
Globularity: 0.0115324	Sterimol/B1: 2.53759	Sterimol/B2: 2.74911	Sterimol/B3: 3.09007
Sterimol/B4: 6.55791	Sterimol/L: 14.2176

Surface and Volume Properties
Accessible surface: 469.91	Positive charged surface: 261.379	Negative charged surface: 208.53	Volume: 241.5
Hydrophobic surface: 373.854	Hydrophilic surface: 96.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.