MMsINC Database Search


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MMsINC code: MMs01479386

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)NC(CC)C

InChI:

InChI=1/C13H16N2O5/c1-3-9(2)14-12(16)8-20-13(17)10-5-4-6-11(7-10)15(18)19/h4-7,9H,3,8H2,1-2H3,(H,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5318 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -3.5856	SlogP: 1.6663	Reactive groups: 0

Topological Properties
Globularity: 0.0440364	Sterimol/B1: 2.32286	Sterimol/B2: 2.81733	Sterimol/B3: 5.117
Sterimol/B4: 5.34888	Sterimol/L: 17.3776

Surface and Volume Properties
Accessible surface: 524.921	Positive charged surface: 288.932	Negative charged surface: 235.989	Volume: 258
Hydrophobic surface: 323.064	Hydrophilic surface: 201.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.