MMsINC Database Search


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MMsINC code: MMs00483800

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3761 kcal/mol

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

Topological Properties
Globularity: 0.0606763	Sterimol/B1: 2.62893	Sterimol/B2: 3.86516	Sterimol/B3: 4.60322
Sterimol/B4: 5.51548	Sterimol/L: 14.4248

Surface and Volume Properties
Accessible surface: 482.356	Positive charged surface: 301.773	Negative charged surface: 180.582	Volume: 220.25
Hydrophobic surface: 295.638	Hydrophilic surface: 186.718

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:

MMs00483799
BACHEM-ZINC02560345