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MMsINC code: MMs01018533

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

O(CC)c1ccc(N2Cc3c(cc(cc3)C(=O)[O-])C2=O)cc1

InChI:

InChI=1/C17H15NO4/c1-2-22-14-7-5-13(6-8-14)18-10-12-4-3-11(17(20)21)9-15(12)16(18)19/h3-9H,2,10H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2817 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -3.97872	SlogP: 1.8756	Reactive groups: 0

Topological Properties
Globularity: 0.00654491	Sterimol/B1: 2.3872	Sterimol/B2: 2.39786	Sterimol/B3: 3.97614
Sterimol/B4: 4.38444	Sterimol/L: 18.9121

Surface and Volume Properties
Accessible surface: 531.931	Positive charged surface: 297.738	Negative charged surface: 234.193	Volume: 277.75
Hydrophobic surface: 373.9	Hydrophilic surface: 158.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01018532
CHEMDIV-ZINC06769483