MMsINC Database Search


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MMsINC code: MMs02137760

Type: Ionized
Formula: C₁₆H₁₀O₅-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9288 kcal/mol

Physical Properties
Molecular Weight: 282.251 g/mol	logS: -3.88038	SlogP: 0.0402	Reactive groups: 0

Topological Properties
Globularity: 0.147482	Sterimol/B1: 2.27308	Sterimol/B2: 4.13451	Sterimol/B3: 5.26078
Sterimol/B4: 6.82377	Sterimol/L: 12.1827

Surface and Volume Properties
Accessible surface: 455.789	Positive charged surface: 200.684	Negative charged surface: 255.105	Volume: 248.25
Hydrophobic surface: 319.201	Hydrophilic surface: 136.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02137759
MAYBRIDGE-ZINC00133151