MMsINC Database Search


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MMsINC code: MMs01548750

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C(=O)c1cccc(C)c1[N+](=O)[O-])CC(=O)c1cc(n(C)c1C)C

InChI:

InChI=1/C17H18N2O5/c1-10-6-5-7-13(16(10)19(22)23)17(21)24-9-15(20)14-8-11(2)18(4)12(14)3/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.167 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -3.78057	SlogP: 3.25746	Reactive groups: 0

Topological Properties
Globularity: 0.010532	Sterimol/B1: 2.85213	Sterimol/B2: 2.87729	Sterimol/B3: 3.89063
Sterimol/B4: 5.56053	Sterimol/L: 17.8681

Surface and Volume Properties
Accessible surface: 587.391	Positive charged surface: 334.521	Negative charged surface: 252.87	Volume: 309.5
Hydrophobic surface: 450.025	Hydrophilic surface: 137.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.