MMsINC Database Search


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MMsINC code: MMs00656609

Type: Neutral
Formula: C₁₈H₁₄N₂O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)CC(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C18H14N2O5/c21-15(19-12-7-5-11(6-8-12)9-16(22)23)10-20-17(24)13-3-1-2-4-14(13)18(20)25/h1-8H,9-10H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2251 kcal/mol

Physical Properties
Molecular Weight: 338.319 g/mol	logS: -3.96203	SlogP: 1.54837	Reactive groups: 0

Topological Properties
Globularity: 0.0579291	Sterimol/B1: 2.59358	Sterimol/B2: 2.98794	Sterimol/B3: 5.26528
Sterimol/B4: 5.61726	Sterimol/L: 18.2409

Surface and Volume Properties
Accessible surface: 585.873	Positive charged surface: 334.579	Negative charged surface: 251.295	Volume: 302.125
Hydrophobic surface: 370.113	Hydrophilic surface: 215.76

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

MMs00656610
CHEMBRIDGE-ZINC01064382