MMsINC Database Search


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MMsINC code: MMs02878538

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

O=C(C(C(=O)Nc1ccccc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H14N2O4/c1-11(16(20)17-13-5-3-2-4-6-13)15(19)12-7-9-14(10-8-12)18(21)22/h2-11H,1H3,(H,17,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3811 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -4.56014	SlogP: 3.0523	Reactive groups: 0

Topological Properties
Globularity: 0.0421998	Sterimol/B1: 2.2228	Sterimol/B2: 2.47438	Sterimol/B3: 4.52423
Sterimol/B4: 6.05125	Sterimol/L: 17.807

Surface and Volume Properties
Accessible surface: 530.492	Positive charged surface: 252.087	Negative charged surface: 278.405	Volume: 270.75
Hydrophobic surface: 370.145	Hydrophilic surface: 160.347

Pharmacophoric Properties
Hydrogen bond donors: 1	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.