MMsINC Database Search


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MMsINC code: MMs00042517

Type: Ionized
Formula: C₁₁H₆NO₄-

SMILES:

O=C1N(C(=O)C=C1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H7NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-6H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9001 kcal/mol

Physical Properties
Molecular Weight: 216.172 g/mol	logS: -2.7528	SlogP: -0.5205	Reactive groups: 1

Topological Properties
Globularity: 1.48961e-07	Sterimol/B1: 2.09729	Sterimol/B2: 2.09824	Sterimol/B3: 2.85481
Sterimol/B4: 5.24755	Sterimol/L: 12.7349

Surface and Volume Properties
Accessible surface: 383.155	Positive charged surface: 148.705	Negative charged surface: 234.45	Volume: 186.875
Hydrophobic surface: 215.31	Hydrophilic surface: 167.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00042516
APOLLO-ZINC00085839