MMsINC Database Search


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MMsINC code: MMs02181038

Type: Ionized
Formula: C₁₄H₁₃N₂O₆-

SMILES:

Oc1cc2c3CC([NH2+]C(c3[nH]c2cc1O)(C(=O)[O-])C)C(=O)[O-]

InChI:

InChI=1/C14H14N2O6/c1-14(13(21)22)11-6(2-8(16-14)12(19)20)5-3-9(17)10(18)4-7(5)15-11/h3-4,8,15-18H,2H2,1H3,(H,19,20)(H,21,22)/p-1/t8-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1033 kcal/mol

Physical Properties
Molecular Weight: 305.266 g/mol	logS: -1.84357	SlogP: -2.90633	Reactive groups: 0

Topological Properties
Globularity: 0.0762229	Sterimol/B1: 2.32729	Sterimol/B2: 3.36819	Sterimol/B3: 5.2356
Sterimol/B4: 7.34022	Sterimol/L: 13.3532

Surface and Volume Properties
Accessible surface: 473.828	Positive charged surface: 246.856	Negative charged surface: 221.824	Volume: 255
Hydrophobic surface: 185.243	Hydrophilic surface: 288.585

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs02181037
MDPI-ZINC03847521