MMsINC Database Search


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MMsINC code: MMs01892130

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O1C(=O)C(CC1CCCCC)CC(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H22N2O5/c1-2-3-4-5-15-10-12(17(21)24-15)11-16(20)18-13-6-8-14(9-7-13)19(22)23/h6-9,12,15H,2-5,10-11H2,1H3,(H,18,20)/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.444 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -4.84902	SlogP: 3.4354	Reactive groups: 0

Topological Properties
Globularity: 0.044098	Sterimol/B1: 2.43501	Sterimol/B2: 3.5507	Sterimol/B3: 3.94291
Sterimol/B4: 5.9084	Sterimol/L: 21.0496

Surface and Volume Properties
Accessible surface: 617.528	Positive charged surface: 384.528	Negative charged surface: 233	Volume: 314.375
Hydrophobic surface: 428.987	Hydrophilic surface: 188.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.