MMsINC Database Search


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MMsINC code: MMs01701685

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(Nc1ccccc1OC)C

InChI:

InChI=1/C17H19N3O5/c1-11(18-13-6-4-5-7-15(13)24-2)17(21)19-14-10-12(20(22)23)8-9-16(14)25-3/h4-11,18H,1-3H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.478 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -4.39597	SlogP: 3.0511	Reactive groups: 0

Topological Properties
Globularity: 0.0480711	Sterimol/B1: 2.48668	Sterimol/B2: 3.00358	Sterimol/B3: 4.30534
Sterimol/B4: 8.06086	Sterimol/L: 15.8786

Surface and Volume Properties
Accessible surface: 599.1	Positive charged surface: 378.572	Negative charged surface: 220.528	Volume: 317.75
Hydrophobic surface: 446.676	Hydrophilic surface: 152.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.