MMsINC Database Search


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MMsINC code: MMs01893277

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

OC(C(\N=C\c1ccccc1)CO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O4/c19-11-15(17-10-12-4-2-1-3-5-12)16(20)13-6-8-14(9-7-13)18(21)22/h1-10,15-16,19-20H,11H2/b17-10+/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.506 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.63881	SlogP: 2.2037	Reactive groups: 0

Topological Properties
Globularity: 0.186078	Sterimol/B1: 3.48146	Sterimol/B2: 4.06243	Sterimol/B3: 5.82116
Sterimol/B4: 7.13426	Sterimol/L: 12.2867

Surface and Volume Properties
Accessible surface: 535.962	Positive charged surface: 293	Negative charged surface: 242.962	Volume: 280.25
Hydrophobic surface: 365.786	Hydrophilic surface: 170.176

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.