MMsINC Database Search


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MMsINC code: MMs00484279

Type: Ionized
Formula: C₁₀H₁₇N₂O₄-

SMILES:

O=C(NC(CCCCNC(=O)C)C(=O)[O-])C

InChI:

InChI=1/C10H18N2O4/c1-7(13)11-6-4-3-5-9(10(15)16)12-8(2)14/h9H,3-6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3772 kcal/mol

Physical Properties
Molecular Weight: 229.256 g/mol	logS: -0.812	SlogP: -1.4526	Reactive groups: 0

Topological Properties
Globularity: 0.0606301	Sterimol/B1: 2.62951	Sterimol/B2: 3.86397	Sterimol/B3: 4.60233
Sterimol/B4: 5.5151	Sterimol/L: 14.4247

Surface and Volume Properties
Accessible surface: 481.401	Positive charged surface: 302.78	Negative charged surface: 178.621	Volume: 220.25
Hydrophobic surface: 293.159	Hydrophilic surface: 188.242

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

MMs00484278
BACHEM-ZINC02563351