MMsINC Database Search


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MMsINC code: MMs00600415

Type: Ionized
Formula: C₁₇H₂₃N₂O₄+

SMILES:

O(C(=O)C1CC[NH+](CC1)C\C=C\c1ccccc1[N+](=O)[O-])CC

InChI:

InChI=1/C17H22N2O4/c1-2-23-17(20)15-9-12-18(13-10-15)11-5-7-14-6-3-4-8-16(14)19(21)22/h3-8,15H,2,9-13H2,1H3/p+1/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6287 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.57223	SlogP: 1.466	Reactive groups: 0

Topological Properties
Globularity: 0.0663735	Sterimol/B1: 3.25403	Sterimol/B2: 4.09653	Sterimol/B3: 4.45184
Sterimol/B4: 4.60435	Sterimol/L: 19.4709

Surface and Volume Properties
Accessible surface: 609.24	Positive charged surface: 398.138	Negative charged surface: 211.102	Volume: 315.875
Hydrophobic surface: 453.348	Hydrophilic surface: 155.892

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

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:

MMs00600414
CHEMBRIDGE-ZINC00278788