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MMsINC code: MMs01445153

Type: Neutral
Formula: C₁₈H₁₇N₃O₇

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1ccc(NC(=O)C)cc1)=O

InChI:

InChI=1/C18H17N3O7/c1-11(22)19-13-4-6-14(7-5-13)20-17(23)10-28-18(24)12-3-8-16(27-2)15(9-12)21(25)26/h3-9H,10H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.038 kcal/mol

Physical Properties
Molecular Weight: 387.348 g/mol	logS: -4.8131	SlogP: 2.3573	Reactive groups: 0

Topological Properties
Globularity: 0.0144183	Sterimol/B1: 2.65829	Sterimol/B2: 3.29612	Sterimol/B3: 3.82375
Sterimol/B4: 6.40062	Sterimol/L: 21.6021

Surface and Volume Properties
Accessible surface: 658.156	Positive charged surface: 389.348	Negative charged surface: 268.808	Volume: 336.625
Hydrophobic surface: 440.678	Hydrophilic surface: 217.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.