MMsINC Database Search


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MMsINC code: MMs00058716

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0438 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -3.88892	SlogP: 2.50567	Reactive groups: 0

Topological Properties
Globularity: 0.0368891	Sterimol/B1: 2.4387	Sterimol/B2: 3.16333	Sterimol/B3: 3.35778
Sterimol/B4: 5.74457	Sterimol/L: 14.2044

Surface and Volume Properties
Accessible surface: 434.257	Positive charged surface: 245.569	Negative charged surface: 188.688	Volume: 207.25
Hydrophobic surface: 300.323	Hydrophilic surface: 133.934

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.