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MMsINC code: MMs02446669

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

OC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)/CCc1ccccc1

InChI:

InChI=1/C17H15NO4/c19-17(20)15(9-6-13-4-2-1-3-5-13)12-14-7-10-16(11-8-14)18(21)22/h1-5,7-8,10-12H,6,9H2,(H,19,20)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.015 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.68466	SlogP: 3.69557	Reactive groups: 0

Topological Properties
Globularity: 0.0484591	Sterimol/B1: 2.4069	Sterimol/B2: 2.97471	Sterimol/B3: 3.42163
Sterimol/B4: 9.13558	Sterimol/L: 13.7598

Surface and Volume Properties
Accessible surface: 509.74	Positive charged surface: 233.355	Negative charged surface: 276.385	Volume: 276.625
Hydrophobic surface: 339.689	Hydrophilic surface: 170.051

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

MMs02446670
NCID-ZINC05181885