MMsINC Database Search


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MMsINC code: MMs00116417

Type: Ionized
Formula: C₁₈H₁₃N₂O₅-

SMILES:

O=C1N(CCC(=O)Nc2ccccc2C(=O)[O-])C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2155 kcal/mol

Physical Properties
Molecular Weight: 337.311 g/mol	logS: -4.04293	SlogP: 0.6749	Reactive groups: 0

Topological Properties
Globularity: 0.0486162	Sterimol/B1: 3.34143	Sterimol/B2: 4.6242	Sterimol/B3: 4.6282
Sterimol/B4: 4.76546	Sterimol/L: 18.1303

Surface and Volume Properties
Accessible surface: 559.082	Positive charged surface: 282.208	Negative charged surface: 276.875	Volume: 298.625
Hydrophobic surface: 371.841	Hydrophilic surface: 187.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00116416
ASINEX-ZINC00312631