MMsINC Database Search


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MMsINC code: MMs02878533

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6686 kcal/mol

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

Topological Properties
Globularity: 0.0421882	Sterimol/B1: 2.21168	Sterimol/B2: 2.51562	Sterimol/B3: 4.4548
Sterimol/B4: 6.14316	Sterimol/L: 17.7714

Surface and Volume Properties
Accessible surface: 529.309	Positive charged surface: 251.409	Negative charged surface: 277.9	Volume: 270.5
Hydrophobic surface: 374.021	Hydrophilic surface: 155.288

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

MMs02878534 PUBCHEM-ZINC02164956	MMs02878536 PUBCHEM-ZINC02164956	MMs02878535 PUBCHEM-ZINC02164956
MMs02878537 PUBCHEM-ZINC02164956