MMsINC Database Search


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MMsINC code: MMs01617692

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(C(=O)C1CCCCC1)CC(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H18N2O5/c18-14(10-22-15(19)11-4-2-1-3-5-11)16-12-6-8-13(9-7-12)17(20)21/h6-9,11H,1-5,10H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0271 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -4.63989	SlogP: 2.6568	Reactive groups: 0

Topological Properties
Globularity: 0.0334423	Sterimol/B1: 2.26602	Sterimol/B2: 3.78081	Sterimol/B3: 3.91818
Sterimol/B4: 4.45472	Sterimol/L: 18.5497

Surface and Volume Properties
Accessible surface: 559.984	Positive charged surface: 338.312	Negative charged surface: 221.672	Volume: 277.75
Hydrophobic surface: 400.079	Hydrophilic surface: 159.905

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.