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MMsINC code: MMs02748009

Type: Ionized
Formula: C₁₄H₁₂N₂O₅-2

SMILES:

O=C([O-])c1[nH]c2c(cc(cc2)C(=O)[O-])c1CCNC(=O)C

InChI:

InChI=1/C14H14N2O5/c1-7(17)15-5-4-9-10-6-8(13(18)19)2-3-11(10)16-12(9)14(20)21/h2-3,6,16H,4-5H2,1H3,(H,15,17)(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.78376 kcal/mol

Physical Properties
Molecular Weight: 288.259 g/mol	logS: -2.50236	SlogP: -1.42653	Reactive groups: 0

Topological Properties
Globularity: 0.0423005	Sterimol/B1: 2.25535	Sterimol/B2: 3.98215	Sterimol/B3: 4.77662
Sterimol/B4: 5.4029	Sterimol/L: 15.4935

Surface and Volume Properties
Accessible surface: 489.861	Positive charged surface: 250.031	Negative charged surface: 235.75	Volume: 251.125
Hydrophobic surface: 262.787	Hydrophilic surface: 227.074

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 4	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

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Parent related molecule:

MMs02748008
PUBCHEM-ZINC00978692