MMsINC Database Search


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MMsINC code: MMs00483722

Type: Ionized
Formula: C₉H₁₉N₂O₃+

SMILES:

O(C(=O)C(NC(=O)C[NH3+])CCCC)C

InChI:

InChI=1/C9H18N2O3/c1-3-4-5-7(9(13)14-2)11-8(12)6-10/h7H,3-6,10H2,1-2H3,(H,11,12)/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7526 kcal/mol

Physical Properties
Molecular Weight: 203.262 g/mol	logS: -1.39767	SlogP: -0.9237	Reactive groups: 0

Topological Properties
Globularity: 0.0827104	Sterimol/B1: 2.86036	Sterimol/B2: 2.8998	Sterimol/B3: 3.34445
Sterimol/B4: 8.1363	Sterimol/L: 12.8261

Surface and Volume Properties
Accessible surface: 469.413	Positive charged surface: 381.34	Negative charged surface: 88.0727	Volume: 209
Hydrophobic surface: 292.329	Hydrophilic surface: 177.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00483721
BACHEM-ZINC02556607