MMsINC Database Search


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MMsINC code: MMs00042516

Type: Neutral
Formula: C₁₁H₇NO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5557 kcal/mol

Physical Properties
Molecular Weight: 217.18 g/mol	logS: -2.49235	SlogP: 0.8142	Reactive groups: 1

Topological Properties
Globularity: 8.17703e-07	Sterimol/B1: 2.0983	Sterimol/B2: 2.09839	Sterimol/B3: 2.62666
Sterimol/B4: 5.35622	Sterimol/L: 13.2227

Surface and Volume Properties
Accessible surface: 388.707	Positive charged surface: 182.314	Negative charged surface: 206.394	Volume: 188.25
Hydrophobic surface: 216.844	Hydrophilic surface: 171.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00042517
APOLLO-ZINC00085839