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MMsINC code: MMs00382261

Type: Ionized
Formula: C₁₇H₂₃N₂O₅+

SMILES:

O(C(=O)c1ccc(NC(=O)\C=C/C(O)=O)cc1)CC[NH+](CC)CC

InChI:

InChI=1/C17H22N2O5/c1-3-19(4-2)11-12-24-17(23)13-5-7-14(8-6-13)18-15(20)9-10-16(21)22/h5-10H,3-4,11-12H2,1-2H3,(H,18,20)(H,21,22)/p+1/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9508 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -2.99828	SlogP: 0.3474	Reactive groups: 0

Topological Properties
Globularity: 0.113663	Sterimol/B1: 2.42597	Sterimol/B2: 2.52649	Sterimol/B3: 6.37593
Sterimol/B4: 6.82507	Sterimol/L: 16.9198

Surface and Volume Properties
Accessible surface: 614.881	Positive charged surface: 395.452	Negative charged surface: 219.429	Volume: 331.125
Hydrophobic surface: 390.007	Hydrophilic surface: 224.874

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00382260
ASINEX-ZINC04851871