MMsINC Database Search


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MMsINC code: MMs00062257

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)CCc1ccccc1

InChI:

InChI=1/C16H16N2O3/c1-12-7-9-14(18(20)21)11-15(12)17-16(19)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8161 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.24896	SlogP: 3.47449	Reactive groups: 0

Topological Properties
Globularity: 0.0429553	Sterimol/B1: 2.08214	Sterimol/B2: 3.2303	Sterimol/B3: 3.81337
Sterimol/B4: 8.23144	Sterimol/L: 16.4383

Surface and Volume Properties
Accessible surface: 533.547	Positive charged surface: 277.874	Negative charged surface: 255.673	Volume: 272.875
Hydrophobic surface: 420.373	Hydrophilic surface: 113.174

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.