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MMsINC code: MMs01772113

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

OC(=O)C(CCC(=O)Nc1cc([N+](=O)[O-])ccc1)CCC

InChI:

InChI=1/C14H18N2O5/c1-2-4-10(14(18)19)7-8-13(17)15-11-5-3-6-12(9-11)16(20)21/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,15,17)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5145 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -3.57086	SlogP: 2.8144	Reactive groups: 0

Topological Properties
Globularity: 0.0244326	Sterimol/B1: 2.70688	Sterimol/B2: 3.43454	Sterimol/B3: 3.60587
Sterimol/B4: 5.67753	Sterimol/L: 18.5802

Surface and Volume Properties
Accessible surface: 544.944	Positive charged surface: 317.669	Negative charged surface: 227.275	Volume: 269.25
Hydrophobic surface: 322.7	Hydrophilic surface: 222.244

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01772114
IBS-ZINC01741571