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MMsINC code: MMs00272188

Type: Ionized
Formula: C₁₇H₁₃N₂O₄-

SMILES:

o1c2c(nc1-c1ccc(NC(=O)CCC(=O)[O-])cc1)cccc2

InChI:

InChI=1/C17H14N2O4/c20-15(9-10-16(21)22)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)23-17/h1-8H,9-10H2,(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)=39.6513 kcal/mol

Physical Properties
Molecular Weight: 309.301 g/mol	logS: -4.92277	SlogP: 1.9634	Reactive groups: 0

Topological Properties
Globularity: 0.0034183	Sterimol/B1: 2.37218	Sterimol/B2: 2.38208	Sterimol/B3: 3.82677
Sterimol/B4: 4.47007	Sterimol/L: 20.2798

Surface and Volume Properties
Accessible surface: 563.636	Positive charged surface: 299.869	Negative charged surface: 263.767	Volume: 283.875
Hydrophobic surface: 380.206	Hydrophilic surface: 183.43

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

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Parent related molecule:

MMs00272187
ASINEX-ZINC02473187