MMsINC Database Search


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MMsINC code: MMs03485862

Type: Ionized
Formula: C₁₇H₂₁N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(C)c1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H20N2O4/c1-13(14-7-3-2-4-8-14)18-11-15(20)12-23-17-10-6-5-9-16(17)19(21)22/h2-10,13,15,18,20H,11-12H2,1H3/p+1/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8982 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -3.86061	SlogP: 1.7546	Reactive groups: 0

Topological Properties
Globularity: 0.0696568	Sterimol/B1: 2.30841	Sterimol/B2: 3.18131	Sterimol/B3: 4.22202
Sterimol/B4: 7.21699	Sterimol/L: 16.3256

Surface and Volume Properties
Accessible surface: 579.09	Positive charged surface: 336.684	Negative charged surface: 242.406	Volume: 311.625
Hydrophobic surface: 460.428	Hydrophilic surface: 118.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03485861
PUBCHEM-ZINC06007599