MMsINC Database Search


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MMsINC code: MMs01305538

Type: Ionized
Formula: C₂₁H₁₇N₂O₄-

SMILES:

O(C)c1ccccc1Nc1ccccc1C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H18N2O4/c1-27-19-13-7-6-12-18(19)22-16-10-4-2-8-14(16)20(24)23-17-11-5-3-9-15(17)21(25)26/h2-13,22H,1H3,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9366 kcal/mol

Physical Properties
Molecular Weight: 361.377 g/mol	logS: -5.25542	SlogP: 3.0546	Reactive groups: 0

Topological Properties
Globularity: 0.0832727	Sterimol/B1: 2.07015	Sterimol/B2: 2.15678	Sterimol/B3: 5.15741
Sterimol/B4: 9.82881	Sterimol/L: 15.6477

Surface and Volume Properties
Accessible surface: 611.637	Positive charged surface: 354.273	Negative charged surface: 257.364	Volume: 340.875
Hydrophobic surface: 515.807	Hydrophilic surface: 95.83

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01305537
ENAMINE-ZINC03204938