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MMsINC code: MMs02632629

Type: Ionized
Formula: C₁₇H₁₅N₂O₄-

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H16N2O4/c20-13(9-19-11-18-15-3-1-2-4-16(15)19)10-23-14-7-5-12(6-8-14)17(21)22/h1-8,11,13,20H,9-10H2,(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0334 kcal/mol

Physical Properties
Molecular Weight: 311.317 g/mol	logS: -3.57062	SlogP: 1.1061	Reactive groups: 0

Topological Properties
Globularity: 0.0612427	Sterimol/B1: 3.06285	Sterimol/B2: 3.45548	Sterimol/B3: 3.99181
Sterimol/B4: 6.4291	Sterimol/L: 18.0324

Surface and Volume Properties
Accessible surface: 557.207	Positive charged surface: 312.115	Negative charged surface: 245.092	Volume: 289.375
Hydrophobic surface: 402.41	Hydrophilic surface: 154.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02632628
PUBCHEM-ZINC00098501