MMsINC Database Search


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MMsINC code: MMs00861123

Type: Ionized
Formula: C₁₇H₁₀NO₅-

SMILES:

O=C1N(CC(=O)[O-])C(=O)c2c1cc(cc2)C(=O)c1ccccc1

InChI:

InChI=1/C17H11NO5/c19-14(20)9-18-16(22)12-7-6-11(8-13(12)17(18)23)15(21)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0288 kcal/mol

Physical Properties
Molecular Weight: 308.269 g/mol	logS: -4.26383	SlogP: 0.2635	Reactive groups: 0

Topological Properties
Globularity: 0.0608695	Sterimol/B1: 3.1968	Sterimol/B2: 3.2356	Sterimol/B3: 3.4325
Sterimol/B4: 6.69257	Sterimol/L: 14.6007

Surface and Volume Properties
Accessible surface: 520.175	Positive charged surface: 242.318	Negative charged surface: 277.856	Volume: 269.375
Hydrophobic surface: 319.73	Hydrophilic surface: 200.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00861122
CHEMDIV-ZINC00991223