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MMsINC code: MMs00300089

Type: Neutral
Formula: C₁₆H₁₉N₃O₇

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OCCOCC)=O

InChI:

InChI=1/C16H19N3O7/c1-3-25-6-7-26-15(21)13-9(2)17-16(22)18-14(13)10-4-5-12(20)11(8-10)19(23)24/h4-5,8,14,20H,3,6-7H2,1-2H3,(H2,17,18,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0376 kcal/mol

Physical Properties
Molecular Weight: 365.342 g/mol	logS: -3.41569	SlogP: 1.6035	Reactive groups: 0

Topological Properties
Globularity: 0.198108	Sterimol/B1: 2.54187	Sterimol/B2: 3.36284	Sterimol/B3: 5.86843
Sterimol/B4: 8.3567	Sterimol/L: 13.8271

Surface and Volume Properties
Accessible surface: 566.551	Positive charged surface: 358.311	Negative charged surface: 208.24	Volume: 318.25
Hydrophobic surface: 327.895	Hydrophilic surface: 238.656

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.