MMsINC Database Search


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MMsINC code: MMs00754765

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O=C(\C=C(\O)/c1ccccc1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H13NO4/c18-14(11-16(19)12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)17(20)21/h1-9,11,19H,10H2/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.254 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.48929	SlogP: 3.30547	Reactive groups: 1

Topological Properties
Globularity: 0.0811436	Sterimol/B1: 3.35543	Sterimol/B2: 3.89815	Sterimol/B3: 3.93997
Sterimol/B4: 4.60058	Sterimol/L: 16.3811

Surface and Volume Properties
Accessible surface: 505.477	Positive charged surface: 247.798	Negative charged surface: 257.678	Volume: 260.625
Hydrophobic surface: 396.847	Hydrophilic surface: 108.63

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00754768 CHEMBRIDGE-ZINC03832879	MMs00754769 CHEMBRIDGE-ZINC03832879	MMs00754766 CHEMBRIDGE-ZINC03832879
MMs00754767 CHEMBRIDGE-ZINC03832879