MMsINC Database Search


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MMsINC code: MMs00591523

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C)c1ccc(cc1NC(=O)COc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C16H16N2O5/c1-11-3-8-15(22-2)14(9-11)17-16(19)10-23-13-6-4-12(5-7-13)18(20)21/h3-9H,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.551 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.74622	SlogP: 2.92932	Reactive groups: 0

Topological Properties
Globularity: 0.0130577	Sterimol/B1: 1.969	Sterimol/B2: 2.33025	Sterimol/B3: 3.02791
Sterimol/B4: 8.90253	Sterimol/L: 17.8698

Surface and Volume Properties
Accessible surface: 570.786	Positive charged surface: 334.846	Negative charged surface: 235.941	Volume: 286.25
Hydrophobic surface: 434.414	Hydrophilic surface: 136.372

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.