MMsINC Database Search


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MMsINC code: MMs03801266

Type: Neutral
Formula: C₁₅H₈O₆

SMILES:

O1c2c(cccc2C(O)=O)C(=O)c2cc(ccc12)C(O)=O

InChI:

InChI=1/C15H8O6/c16-12-8-2-1-3-9(15(19)20)13(8)21-11-5-4-7(14(17)18)6-10(11)12/h1-6H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8774 kcal/mol

Physical Properties
Molecular Weight: 284.223 g/mol	logS: -3.94544	SlogP: 2.4197	Reactive groups: 0

Topological Properties
Globularity: 0.00393441	Sterimol/B1: 2.097	Sterimol/B2: 2.53625	Sterimol/B3: 2.9777
Sterimol/B4: 6.39791	Sterimol/L: 14.4022

Surface and Volume Properties
Accessible surface: 460.313	Positive charged surface: 246.694	Negative charged surface: 213.619	Volume: 237
Hydrophobic surface: 237.13	Hydrophilic surface: 223.183

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03801267
PUBCHEM-ZINC06567273