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MMsINC code: MMs01872689

Type: Ionized
Formula: C₁₅H₁₄NO₅-

SMILES:

O=C1/C(=C(/O)\C)/C(N(C(C(=O)[O-])C)C1=O)c1ccccc1

InChI:

InChI=1/C15H15NO5/c1-8(15(20)21)16-12(10-6-4-3-5-7-10)11(9(2)17)13(18)14(16)19/h3-8,12,17H,1-2H3,(H,20,21)/p-1/b11-9-/t8-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9561 kcal/mol

Physical Properties
Molecular Weight: 288.279 g/mol	logS: -2.68556	SlogP: 0.2049	Reactive groups: 1

Topological Properties
Globularity: 0.325944	Sterimol/B1: 3.62647	Sterimol/B2: 4.63639	Sterimol/B3: 5.11218
Sterimol/B4: 5.68564	Sterimol/L: 11.5064

Surface and Volume Properties
Accessible surface: 485.16	Positive charged surface: 243.756	Negative charged surface: 241.404	Volume: 263.5
Hydrophobic surface: 277.472	Hydrophilic surface: 207.688

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

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:

MMs01872682
IBS-ZINC03984252