MMsINC Database Search


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MMsINC code: MMs03198096

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O(CC(O)CNc1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H16N2O4/c18-14(10-16-12-4-2-1-3-5-12)11-21-15-8-6-13(7-9-15)17(19)20/h1-9,14,16,18H,10-11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0689 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -3.61375	SlogP: 2.4466	Reactive groups: 0

Topological Properties
Globularity: 0.0124288	Sterimol/B1: 2.36913	Sterimol/B2: 3.29085	Sterimol/B3: 3.31937
Sterimol/B4: 5.04549	Sterimol/L: 18.8634

Surface and Volume Properties
Accessible surface: 541.654	Positive charged surface: 282.845	Negative charged surface: 258.81	Volume: 269
Hydrophobic surface: 396.329	Hydrophilic surface: 145.325

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.