MMsINC Database Search


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MMsINC code: MMs02514463

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O(C(=O)\C=C/c1cc(O)c(O)cc1)c1ccccc1

InChI:

InChI=1/C15H12O4/c16-13-8-6-11(10-14(13)17)7-9-15(18)19-12-4-2-1-3-5-12/h1-10,16-17H/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.991 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -3.28086	SlogP: 2.7166	Reactive groups: 0

Topological Properties
Globularity: 0.103866	Sterimol/B1: 2.86661	Sterimol/B2: 3.08653	Sterimol/B3: 4.21923
Sterimol/B4: 6.62773	Sterimol/L: 13.1381

Surface and Volume Properties
Accessible surface: 479.105	Positive charged surface: 277.017	Negative charged surface: 202.088	Volume: 238.875
Hydrophobic surface: 368.528	Hydrophilic surface: 110.577

Pharmacophoric Properties
Hydrogen bond donors: 2	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.