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MMsINC code: MMs01751253

Type: Ionized
Formula: C₁₇H₁₅N₂O₄-

SMILES:

O1c2c(cc(NC(=O)C)cc2)CN(C1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C17H16N2O4/c1-11(20)18-14-5-6-16-13(7-14)9-19(10-23-16)15-4-2-3-12(8-15)17(21)22/h2-8H,9-10H2,1H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2385 kcal/mol

Physical Properties
Molecular Weight: 311.317 g/mol	logS: -3.42421	SlogP: 1.6314	Reactive groups: 0

Topological Properties
Globularity: 0.0251134	Sterimol/B1: 2.62102	Sterimol/B2: 3.61655	Sterimol/B3: 3.99398
Sterimol/B4: 5.94304	Sterimol/L: 18.4769

Surface and Volume Properties
Accessible surface: 550.997	Positive charged surface: 300.501	Negative charged surface: 250.496	Volume: 287.125
Hydrophobic surface: 385.89	Hydrophilic surface: 165.107

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01751252
IBS-ZINC00542261