MMsINC Database Search


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MMsINC code: MMs00062510

Type: Neutral
Formula: C₁₁H₇NO₆

SMILES:

O=C1N(CC(O)=O)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C11H7NO6/c13-8(14)4-12-9(15)6-2-1-5(11(17)18)3-7(6)10(12)16/h1-3H,4H2,(H,13,14)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0791 kcal/mol

Physical Properties
Molecular Weight: 249.178 g/mol	logS: -1.89997	SlogP: 0.0654	Reactive groups: 0

Topological Properties
Globularity: 0.0430953	Sterimol/B1: 2.90466	Sterimol/B2: 3.1322	Sterimol/B3: 3.28052
Sterimol/B4: 5.08679	Sterimol/L: 14.4151

Surface and Volume Properties
Accessible surface: 420.931	Positive charged surface: 221.702	Negative charged surface: 199.229	Volume: 198.125
Hydrophobic surface: 146.574	Hydrophilic surface: 274.357

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00062511
ASINEX-ZINC00040219