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MMsINC code: MMs03465478

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

OC(=O)CC(N(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H14N2O4/c1-12(2)10(7-11(14)15)8-3-5-9(6-4-8)13(16)17/h3-6,10H,7H2,1-2H3,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5714 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -1.92432	SlogP: 1.7677	Reactive groups: 0

Topological Properties
Globularity: 0.162028	Sterimol/B1: 2.67877	Sterimol/B2: 2.74015	Sterimol/B3: 4.2569
Sterimol/B4: 5.0758	Sterimol/L: 13.5105

Surface and Volume Properties
Accessible surface: 425.552	Positive charged surface: 247.176	Negative charged surface: 178.375	Volume: 212.125
Hydrophobic surface: 254.251	Hydrophilic surface: 171.301

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.