MMsINC Database Search


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MMsINC code: MMs03235057

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1C)CCCCC

InChI:

InChI=1/C13H18N2O3/c1-3-4-5-6-13(16)14-12-8-7-11(15(17)18)9-10(12)2/h7-9H,3-6H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5653 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -4.29246	SlogP: 3.42202	Reactive groups: 0

Topological Properties
Globularity: 0.0190207	Sterimol/B1: 2.78654	Sterimol/B2: 2.85884	Sterimol/B3: 4.44961
Sterimol/B4: 4.61163	Sterimol/L: 17.5306

Surface and Volume Properties
Accessible surface: 502.265	Positive charged surface: 303.856	Negative charged surface: 198.409	Volume: 246.875
Hydrophobic surface: 364.913	Hydrophilic surface: 137.352

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.