MMsINC Database Search


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MMsINC code: MMs00695000

Type: Neutral
Formula: C₁₁H₉NO₅

SMILES:

OC(=O)c1ccccc1NC(=O)\C=C/C(O)=O

InChI:

InChI=1/C11H9NO5/c13-9(5-6-10(14)15)12-8-4-2-1-3-7(8)11(16)17/h1-6H,(H,12,13)(H,14,15)(H,16,17)/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.549 kcal/mol

Physical Properties
Molecular Weight: 235.195 g/mol	logS: -2.05803	SlogP: 0.9641	Reactive groups: 0

Topological Properties
Globularity: 0.0505687	Sterimol/B1: 2.77605	Sterimol/B2: 3.03203	Sterimol/B3: 3.19636
Sterimol/B4: 6.41819	Sterimol/L: 12.698

Surface and Volume Properties
Accessible surface: 419.703	Positive charged surface: 230.604	Negative charged surface: 189.099	Volume: 200.625
Hydrophobic surface: 221.851	Hydrophilic surface: 197.852

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

MMs00695001
CHEMBRIDGE-ZINC01690497