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MMsINC code: MMs02280634

Type: Ionized
Formula: C₁₄H₁₃N₂O₄-

SMILES:

O=C([O-])C1([NH2+]C(Cc2c1[nH]c1c2cccc1)C(=O)[O-])C

InChI:

InChI=1/C14H14N2O4/c1-14(13(19)20)11-8(6-10(16-14)12(17)18)7-4-2-3-5-9(7)15-11/h2-5,10,15-16H,6H2,1H3,(H,17,18)(H,19,20)/p-1/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7082 kcal/mol

Physical Properties
Molecular Weight: 273.268 g/mol	logS: -2.56747	SlogP: -2.31753	Reactive groups: 0

Topological Properties
Globularity: 0.101974	Sterimol/B1: 2.26648	Sterimol/B2: 3.43129	Sterimol/B3: 5.07623
Sterimol/B4: 7.17985	Sterimol/L: 12.6823

Surface and Volume Properties
Accessible surface: 455.25	Positive charged surface: 230.56	Negative charged surface: 219	Volume: 240.125
Hydrophobic surface: 264.466	Hydrophilic surface: 190.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

MMs02280633
NCID-ZINC01637888