MMsINC Database Search


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MMsINC code: MMs00633246

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)NCc1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C17H16N2O5/c1-24-16(22)13-4-2-3-5-14(13)19-17(23)18-10-11-6-8-12(9-7-11)15(20)21/h2-9H,10H2,1H3,(H,20,21)(H2,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9003 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.54722	SlogP: 2.7595	Reactive groups: 0

Topological Properties
Globularity: 0.0350898	Sterimol/B1: 2.08838	Sterimol/B2: 3.24024	Sterimol/B3: 3.68951
Sterimol/B4: 9.00661	Sterimol/L: 17.5589

Surface and Volume Properties
Accessible surface: 595.889	Positive charged surface: 382.827	Negative charged surface: 213.062	Volume: 298.125
Hydrophobic surface: 408.565	Hydrophilic surface: 187.324

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00633247
CHEMBRIDGE-ZINC00610113