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MMsINC code: MMs01712377

Type: Ionized
Formula: C₁₇H₂₉N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(CCCC(C)C)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H28N2O4/c1-13(2)6-4-7-14(3)18-11-16(20)12-23-17-9-5-8-15(10-17)19(21)22/h5,8-10,13-14,16,18,20H,4,6-7,11-12H2,1-3H3/p+1/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9315 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -4.68257	SlogP: 2.1127	Reactive groups: 0

Topological Properties
Globularity: 0.0363844	Sterimol/B1: 2.33689	Sterimol/B2: 2.83549	Sterimol/B3: 4.03661
Sterimol/B4: 8.12375	Sterimol/L: 20.4718

Surface and Volume Properties
Accessible surface: 655.168	Positive charged surface: 436.328	Negative charged surface: 218.84	Volume: 337.125
Hydrophobic surface: 465.533	Hydrophilic surface: 189.635

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01712376
ENAMINE-ZINC06906661