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MMsINC code: MMs03925419

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O(C(=O)c1cccc([N+](=O)[O-])c1C(O)=O)C(C(CC)c1ccccc1)C

InChI:

InChI=1/C19H19NO6/c1-3-14(13-8-5-4-6-9-13)12(2)26-19(23)15-10-7-11-16(20(24)25)17(15)18(21)22/h4-12,14H,3H2,1-2H3,(H,21,22)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8484 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -5.39981	SlogP: 4.0321	Reactive groups: 0

Topological Properties
Globularity: 0.0823325	Sterimol/B1: 2.19884	Sterimol/B2: 2.42604	Sterimol/B3: 5.42563
Sterimol/B4: 7.61798	Sterimol/L: 17.5294

Surface and Volume Properties
Accessible surface: 593.194	Positive charged surface: 315.495	Negative charged surface: 277.699	Volume: 327.5
Hydrophobic surface: 391.508	Hydrophilic surface: 201.686

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03925420
SIAL-ZINC04789964