MMsINC Database Search


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MMsINC code: MMs02554804

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C\c1ccc(cc1)C

InChI:

InChI=1/C16H12O3/c1-10-2-4-11(5-3-10)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)=82.4881 kcal/mol

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

Topological Properties
Globularity: 0.0244506	Sterimol/B1: 2.61296	Sterimol/B2: 2.86226	Sterimol/B3: 2.9682
Sterimol/B4: 5.49011	Sterimol/L: 15.7565

Surface and Volume Properties
Accessible surface: 474.397	Positive charged surface: 273.303	Negative charged surface: 201.095	Volume: 241.375
Hydrophobic surface: 398.769	Hydrophilic surface: 75.628

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.