MMsINC Database Search


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MMsINC code: MMs00121352

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ccccc1C(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6682 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -3.706	SlogP: 2.4237	Reactive groups: 0

Topological Properties
Globularity: 0.176956	Sterimol/B1: 1.99058	Sterimol/B2: 4.61049	Sterimol/B3: 4.75871
Sterimol/B4: 8.92685	Sterimol/L: 13.5569

Surface and Volume Properties
Accessible surface: 530.177	Positive charged surface: 329.204	Negative charged surface: 200.972	Volume: 271.125
Hydrophobic surface: 394.472	Hydrophilic surface: 135.705

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00121353
ASINEX-ZINC00342735