MMsINC Database Search


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MMsINC code: MMs02811330

Type: Ionized
Formula: C₁₈H₂₉N₂O₅+

SMILES:

O(CC(O)C[NH+]1C(CC(O)CC1(C)C)(C)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H28N2O5/c1-17(2)9-13(21)10-18(3,4)19(17)11-14(22)12-25-16-8-6-5-7-15(16)20(23)24/h5-8,13-14,21-22H,9-12H2,1-4H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.307 kcal/mol

Physical Properties
Molecular Weight: 353.439 g/mol	logS: -3.55513	SlogP: 0.9313	Reactive groups: 0

Topological Properties
Globularity: 0.181356	Sterimol/B1: 2.43135	Sterimol/B2: 4.06189	Sterimol/B3: 5.39108
Sterimol/B4: 6.24313	Sterimol/L: 14.8913

Surface and Volume Properties
Accessible surface: 577.682	Positive charged surface: 358.63	Negative charged surface: 219.053	Volume: 345.5
Hydrophobic surface: 399.064	Hydrophilic surface: 178.618

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02811329
PUBCHEM-ZINC01473267