MMsINC Database Search


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MMsINC code: MMs01483568

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

O(C(=O)CCC)CC(=O)Nc1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C13H16N2O5/c1-3-4-13(17)20-8-12(16)14-10-6-5-9(2)11(7-10)15(18)19/h5-7H,3-4,8H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9215 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -3.67019	SlogP: 2.18502	Reactive groups: 1

Topological Properties
Globularity: 0.0191183	Sterimol/B1: 2.79576	Sterimol/B2: 3.3652	Sterimol/B3: 3.40416
Sterimol/B4: 4.89844	Sterimol/L: 18.4534

Surface and Volume Properties
Accessible surface: 539.204	Positive charged surface: 316.726	Negative charged surface: 222.478	Volume: 256.375
Hydrophobic surface: 356.443	Hydrophilic surface: 182.761

Pharmacophoric Properties
Hydrogen bond donors: 1	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.