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MMsINC code: MMs02285223

Type: Ionized
Formula: C₁₅H₁₂N₂O₇-2

SMILES:

O=C1N(CC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C15H14N2O7/c18-11(16-10(15(23)24)5-6-12(19)20)7-17-13(21)8-3-1-2-4-9(8)14(17)22/h1-4,10H,5-7H2,(H,16,18)(H,19,20)(H,23,24)/p-2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3847 kcal/mol

Physical Properties
Molecular Weight: 332.268 g/mol	logS: -2.70357	SlogP: -2.9526	Reactive groups: 0

Topological Properties
Globularity: 0.0649148	Sterimol/B1: 2.94886	Sterimol/B2: 3.65978	Sterimol/B3: 4.25001
Sterimol/B4: 5.8462	Sterimol/L: 15.1347

Surface and Volume Properties
Accessible surface: 544.342	Positive charged surface: 254.449	Negative charged surface: 289.892	Volume: 279.25
Hydrophobic surface: 253.031	Hydrophilic surface: 291.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02285222
NCID-ZINC01643983