MMsINC Database Search


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MMsINC code: MMs00410644

Type: Neutral
Formula: C₁₁H₇NO₅

SMILES:

O=C1Nc2c(C=C1C(O)=O)cc(cc2)C(O)=O

InChI:

InChI=1/C11H7NO5/c13-9-7(11(16)17)4-6-3-5(10(14)15)1-2-8(6)12-9/h1-4H,(H,12,13)(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5038 kcal/mol

Physical Properties
Molecular Weight: 233.179 g/mol	logS: -2.19002	SlogP: 0.8049	Reactive groups: 0

Topological Properties
Globularity: 1.03288e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09847	Sterimol/B3: 3.24312
Sterimol/B4: 5.10082	Sterimol/L: 13.9656

Surface and Volume Properties
Accessible surface: 394.189	Positive charged surface: 214.836	Negative charged surface: 179.353	Volume: 191.875
Hydrophobic surface: 142.97	Hydrophilic surface: 251.219

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00410645
ASINEX-ZINC04945632