MMsINC Database Search


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MMsINC code: MMs00837229

Type: Ionized
Formula: C₁₆H₁₂NO₅-

SMILES:

O(C(=O)c1cc(NC(=O)c2ccccc2C(=O)[O-])ccc1)C

InChI:

InChI=1/C16H13NO5/c1-22-16(21)10-5-4-6-11(9-10)17-14(18)12-7-2-3-8-13(12)15(19)20/h2-9H,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9827 kcal/mol

Physical Properties
Molecular Weight: 298.274 g/mol	logS: -3.96645	SlogP: 1.089	Reactive groups: 0

Topological Properties
Globularity: 0.0155186	Sterimol/B1: 2.87867	Sterimol/B2: 3.04043	Sterimol/B3: 3.05817
Sterimol/B4: 6.40908	Sterimol/L: 16.8805

Surface and Volume Properties
Accessible surface: 519.48	Positive charged surface: 286.325	Negative charged surface: 233.156	Volume: 268.125
Hydrophobic surface: 381.375	Hydrophilic surface: 138.105

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00837228
CHEMDIV-ZINC00189922