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MMsINC code: MMs02645958

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

OC(=O)C1CC=CCC1C(=O)Nc1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C15H16N2O5/c1-9-6-7-10(8-13(9)17(21)22)16-14(18)11-4-2-3-5-12(11)15(19)20/h2-3,6-8,11-12H,4-5H2,1H3,(H,16,18)(H,19,20)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.802 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -2.46497	SlogP: 2.50872	Reactive groups: 0

Topological Properties
Globularity: 0.14871	Sterimol/B1: 3.17375	Sterimol/B2: 3.77729	Sterimol/B3: 4.84515
Sterimol/B4: 5.16355	Sterimol/L: 13.4853

Surface and Volume Properties
Accessible surface: 508.112	Positive charged surface: 287.999	Negative charged surface: 220.112	Volume: 267
Hydrophobic surface: 312.719	Hydrophilic surface: 195.393

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02645959
PUBCHEM-ZINC00253673