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MMsINC code: MMs02617072

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

OC(=O)C1(NCCC1)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H14N2O4/c15-11(16)12(5-2-6-13-12)8-9-3-1-4-10(7-9)14(17)18/h1,3-4,7,13H,2,5-6,8H2,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6889 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -2.5253	SlogP: 1.34407	Reactive groups: 0

Topological Properties
Globularity: 0.136866	Sterimol/B1: 2.91419	Sterimol/B2: 3.17363	Sterimol/B3: 3.64746
Sterimol/B4: 6.533	Sterimol/L: 12.2086

Surface and Volume Properties
Accessible surface: 434.396	Positive charged surface: 247.084	Negative charged surface: 187.312	Volume: 223.125
Hydrophobic surface: 268.069	Hydrophilic surface: 166.327

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: no related molecules available.