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MMsINC code: MMs03137213

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

OC(=O)CC(C(C)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H18N2O5/c1-12(13-5-3-2-4-6-13)16(11-17(21)22)18(23)19-14-7-9-15(10-8-14)20(24)25/h2-10,12,16H,11H2,1H3,(H,19,23)(H,21,22)/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3395 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.35603	SlogP: 3.4279	Reactive groups: 0

Topological Properties
Globularity: 0.113322	Sterimol/B1: 3.54109	Sterimol/B2: 3.78129	Sterimol/B3: 4.72565
Sterimol/B4: 7.47776	Sterimol/L: 14.8783

Surface and Volume Properties
Accessible surface: 568.566	Positive charged surface: 292.247	Negative charged surface: 276.319	Volume: 310.5
Hydrophobic surface: 374.112	Hydrophilic surface: 194.454

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

MMs03137214
PUBCHEM-ZINC04578265