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MMsINC code: MMs01479392

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

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

InChI:

InChI=1/C14H18N2O5/c1-10(2)6-7-15-13(17)9-21-14(18)11-4-3-5-12(8-11)16(19)20/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4227 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -4.28883	SlogP: 1.9139	Reactive groups: 0

Topological Properties
Globularity: 0.0147331	Sterimol/B1: 2.41004	Sterimol/B2: 3.23172	Sterimol/B3: 3.59724
Sterimol/B4: 5.10185	Sterimol/L: 19.9359

Surface and Volume Properties
Accessible surface: 562.482	Positive charged surface: 323.708	Negative charged surface: 238.774	Volume: 273.875
Hydrophobic surface: 347.329	Hydrophilic surface: 215.153

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.