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MMsINC code: MMs01710471

Type: Neutral
Formula: C₁₈H₁₇N₃O₇

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NCC(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H17N3O7/c1-28-15-7-6-13(8-14(15)21(26)27)17(23)20-10-16(22)19-9-11-2-4-12(5-3-11)18(24)25/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.104 kcal/mol

Physical Properties
Molecular Weight: 387.348 g/mol	logS: -4.28149	SlogP: 1.6142	Reactive groups: 0

Topological Properties
Globularity: 0.0219403	Sterimol/B1: 1.969	Sterimol/B2: 3.48313	Sterimol/B3: 3.80276
Sterimol/B4: 7.19165	Sterimol/L: 21.956

Surface and Volume Properties
Accessible surface: 660.766	Positive charged surface: 383.29	Negative charged surface: 277.476	Volume: 336.625
Hydrophobic surface: 380.86	Hydrophilic surface: 279.906

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

MMs01710472
ENAMINE-ZINC06881970