MMsINC Database Search


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MMsINC code: MMs02365353

Type: Neutral
Formula: C₁₅H₁₀O₄

SMILES:

O\1c2c(cc(O)c(O)c2)C(=O)/C/1=C\c1ccccc1

InChI:

InChI=1/C15H10O4/c16-11-7-10-13(8-12(11)17)19-14(15(10)18)6-9-4-2-1-3-5-9/h1-8,16-17H/b14-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5693 kcal/mol

Physical Properties
Molecular Weight: 254.241 g/mol	logS: -3.82459	SlogP: 2.714	Reactive groups: 1

Topological Properties
Globularity: 0.0297569	Sterimol/B1: 2.76627	Sterimol/B2: 2.79566	Sterimol/B3: 2.90789
Sterimol/B4: 5.16278	Sterimol/L: 14.6136

Surface and Volume Properties
Accessible surface: 461.092	Positive charged surface: 263.988	Negative charged surface: 197.104	Volume: 228.875
Hydrophobic surface: 338.697	Hydrophilic surface: 122.395

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.