MMsINC Database Search


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MMsINC code: MMs00116416

Type: Neutral
Formula: C₁₈H₁₄N₂O₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3104 kcal/mol

Physical Properties
Molecular Weight: 338.319 g/mol	logS: -3.78248	SlogP: 2.0096	Reactive groups: 0

Topological Properties
Globularity: 0.0387599	Sterimol/B1: 3.73216	Sterimol/B2: 3.82998	Sterimol/B3: 4.37928
Sterimol/B4: 5.40399	Sterimol/L: 17.957

Surface and Volume Properties
Accessible surface: 575.448	Positive charged surface: 319.417	Negative charged surface: 256.031	Volume: 300.5
Hydrophobic surface: 381.563	Hydrophilic surface: 193.885

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

MMs00116417
ASINEX-ZINC00312631