MMsINC Database Search


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MMsINC code: MMs03235012

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CCCC

InChI:

InChI=1/C11H14N2O3/c1-2-3-4-11(14)12-9-5-7-10(8-6-9)13(15)16/h5-8H,2-4H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3867 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -3.61677	SlogP: 2.7235	Reactive groups: 0

Topological Properties
Globularity: 0.0244059	Sterimol/B1: 2.50806	Sterimol/B2: 3.04963	Sterimol/B3: 3.16145
Sterimol/B4: 4.77483	Sterimol/L: 16.3232

Surface and Volume Properties
Accessible surface: 455.181	Positive charged surface: 261.14	Negative charged surface: 194.04	Volume: 210.5
Hydrophobic surface: 307.777	Hydrophilic surface: 147.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.