MMsINC Database Search


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MMsINC code: MMs02281801

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

O(C(=O)NCC(=O)Nc1cc(C(O)=O)c(O)cc1)c1ccccc1

InChI:

InChI=1/C16H14N2O6/c19-13-7-6-10(8-12(13)15(21)22)18-14(20)9-17-16(23)24-11-4-2-1-3-5-11/h1-8,19H,9H2,(H,17,23)(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8184 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -3.17614	SlogP: 1.8175	Reactive groups: 0

Topological Properties
Globularity: 0.0184362	Sterimol/B1: 2.95207	Sterimol/B2: 3.27624	Sterimol/B3: 4.47315
Sterimol/B4: 5.30788	Sterimol/L: 19.2259

Surface and Volume Properties
Accessible surface: 584.025	Positive charged surface: 349.103	Negative charged surface: 234.922	Volume: 289
Hydrophobic surface: 341.432	Hydrophilic surface: 242.593

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02281802
NCID-ZINC01639630