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MMsINC code: MMs02134958

Type: Ionized
Formula: C₁₈H₂₃N₂O₅+

SMILES:

O(CC(O)C[NH2+]Cc1ccc(OC)cc1)c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C18H22N2O5/c1-13-3-8-18(17(9-13)20(22)23)25-12-15(21)11-19-10-14-4-6-16(24-2)7-5-14/h3-9,15,19,21H,10-12H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0634 kcal/mol

Physical Properties
Molecular Weight: 347.391 g/mol	logS: -4.0577	SlogP: 1.68152	Reactive groups: 0

Topological Properties
Globularity: 0.0377362	Sterimol/B1: 2.4092	Sterimol/B2: 3.20174	Sterimol/B3: 5.23616
Sterimol/B4: 6.12314	Sterimol/L: 20.0797

Surface and Volume Properties
Accessible surface: 636.732	Positive charged surface: 415.599	Negative charged surface: 221.133	Volume: 333.5
Hydrophobic surface: 512.57	Hydrophilic surface: 124.162

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

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Parent related molecule:

MMs02134957
MAYBRIDGE-ZINC00119359