MMsINC Database Search


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MMsINC code: MMs02637102

Type: Neutral
Formula: C₁₈H₁₄N₂O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2C(O)=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H14N2O5/c1-10-6-7-14(13(8-10)18(24)25)19-15(21)9-20-16(22)11-4-2-3-5-12(11)17(20)23/h2-8H,9H2,1H3,(H,19,21)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2198 kcal/mol

Physical Properties
Molecular Weight: 338.319 g/mol	logS: -4.37448	SlogP: 1.92792	Reactive groups: 0

Topological Properties
Globularity: 0.064789	Sterimol/B1: 2.36494	Sterimol/B2: 3.68625	Sterimol/B3: 4.68649
Sterimol/B4: 7.36765	Sterimol/L: 16.7674

Surface and Volume Properties
Accessible surface: 571.499	Positive charged surface: 321.364	Negative charged surface: 250.136	Volume: 299
Hydrophobic surface: 376.293	Hydrophilic surface: 195.206

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02637103
PUBCHEM-ZINC00182087