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MMsINC code: MMs03329486

Type: Ionized
Formula: C₁₁H₁₆N₃O₆-

SMILES:

O=C(CC(=O)NCC(=O)NC(CCC(=O)N)C(=O)[O-])C

InChI:

InChI=1/C11H17N3O6/c1-6(15)4-9(17)13-5-10(18)14-7(11(19)20)2-3-8(12)16/h7H,2-5H2,1H3,(H2,12,16)(H,13,17)(H,14,18)(H,19,20)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4501 kcal/mol

Physical Properties
Molecular Weight: 286.264 g/mol	logS: -0.77485	SlogP: -3.4181	Reactive groups: 1

Topological Properties
Globularity: 0.0426597	Sterimol/B1: 2.89767	Sterimol/B2: 3.46273	Sterimol/B3: 5.02263
Sterimol/B4: 5.71264	Sterimol/L: 15.2568

Surface and Volume Properties
Accessible surface: 538.028	Positive charged surface: 315.129	Negative charged surface: 222.899	Volume: 254
Hydrophobic surface: 211.799	Hydrophilic surface: 326.229

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs03329480
PUBCHEM-ZINC05631634