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MMsINC code: MMs01543185

Type: Neutral
Formula: C₁₈H₁₉N₃O₆

SMILES:

O(C)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])c(N(C)C)cc2)cc1

InChI:

InChI=1/C18H19N3O6/c1-20(2)15-9-4-12(10-16(15)21(24)25)18(23)27-11-17(22)19-13-5-7-14(26-3)8-6-13/h4-10H,11H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.42 kcal/mol

Physical Properties
Molecular Weight: 373.365 g/mol	logS: -4.53106	SlogP: 2.4649	Reactive groups: 0

Topological Properties
Globularity: 0.021374	Sterimol/B1: 2.20557	Sterimol/B2: 2.38573	Sterimol/B3: 4.76165
Sterimol/B4: 6.71323	Sterimol/L: 20.4442

Surface and Volume Properties
Accessible surface: 636.149	Positive charged surface: 418.444	Negative charged surface: 217.704	Volume: 334.125
Hydrophobic surface: 472.807	Hydrophilic surface: 163.342

Pharmacophoric Properties
Hydrogen bond donors: 1	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.