MMsINC Database Search


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MMsINC code: MMs02137759

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(C(O)=O)C(O)=O

InChI:

InChI=1/C16H12O5/c17-15(18)14(16(19)20)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8,13-14H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2658 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.35948	SlogP: 2.7096	Reactive groups: 0

Topological Properties
Globularity: 0.21926	Sterimol/B1: 2.37371	Sterimol/B2: 3.71964	Sterimol/B3: 5.44889
Sterimol/B4: 6.10811	Sterimol/L: 12.1919

Surface and Volume Properties
Accessible surface: 454.292	Positive charged surface: 258.111	Negative charged surface: 196.181	Volume: 252.125
Hydrophobic surface: 315.242	Hydrophilic surface: 139.05

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02137760
MAYBRIDGE-ZINC00133151