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MMsINC code: MMs02337761

Type: Ionized
Formula: C₁₅H₁₄NO₇-3

SMILES:

O=C(NC(CCC(=O)[O-])CCC(=O)[O-])c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H17NO7/c17-12(18)7-5-9(6-8-13(19)20)16-14(21)10-3-1-2-4-11(10)15(22)23/h1-4,9H,5-8H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2779 kcal/mol

Physical Properties
Molecular Weight: 320.277 g/mol	logS: -2.44082	SlogP: -2.7913	Reactive groups: 0

Topological Properties
Globularity: 0.153618	Sterimol/B1: 2.25326	Sterimol/B2: 5.31239	Sterimol/B3: 5.8112
Sterimol/B4: 7.18865	Sterimol/L: 13.2323

Surface and Volume Properties
Accessible surface: 543.13	Positive charged surface: 235.977	Negative charged surface: 307.153	Volume: 281.25
Hydrophobic surface: 243.74	Hydrophilic surface: 299.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 6	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:

MMs02337760
NCID-ZINC01710550