MMsINC Database Search


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MMsINC code: MMs00763971

Type: Neutral
Formula: C₁₇H₁₁NO₅

SMILES:

o1c(ccc1\C=C\C(=O)c1occc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H11NO5/c19-15(17-6-3-11-22-17)9-7-12-8-10-16(23-12)13-4-1-2-5-14(13)18(20)21/h1-11H/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1767 kcal/mol

Physical Properties
Molecular Weight: 309.277 g/mol	logS: -6.65206	SlogP: 4.3439	Reactive groups: 1

Topological Properties
Globularity: 0.043092	Sterimol/B1: 2.17483	Sterimol/B2: 4.2246	Sterimol/B3: 5.2031
Sterimol/B4: 6.07303	Sterimol/L: 16.1051

Surface and Volume Properties
Accessible surface: 541.783	Positive charged surface: 244.272	Negative charged surface: 297.511	Volume: 274.875
Hydrophobic surface: 435.79	Hydrophilic surface: 105.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.