MMsINC Database Search


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MMsINC code: MMs02236196

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O(C)c1ccccc1C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C15H12O4/c1-19-13-9-5-4-8-12(13)14(16)10-6-2-3-7-11(10)15(17)18/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5343 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -3.47747	SlogP: 2.6244	Reactive groups: 0

Topological Properties
Globularity: 0.186015	Sterimol/B1: 2.58652	Sterimol/B2: 3.03653	Sterimol/B3: 4.72625
Sterimol/B4: 5.55222	Sterimol/L: 12.8459

Surface and Volume Properties
Accessible surface: 463.183	Positive charged surface: 283.906	Negative charged surface: 179.277	Volume: 238.25
Hydrophobic surface: 359.674	Hydrophilic surface: 103.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02236197
NCID-ZINC01578053