MMsINC Database Search


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MMsINC code: MMs02739767

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

OC(CN(CCO)C(=O)\C=C\c1ccccc1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C19H20N2O5/c22-13-12-20(14-18(23)16-7-2-1-3-8-16)19(24)11-10-15-6-4-5-9-17(15)21(25)26/h1-11,18,22-23H,12-14H2/b11-10+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.872 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.08389	SlogP: 2.258	Reactive groups: 0

Topological Properties
Globularity: 0.0472508	Sterimol/B1: 3.16254	Sterimol/B2: 3.98638	Sterimol/B3: 4.60935
Sterimol/B4: 6.17277	Sterimol/L: 18.6158

Surface and Volume Properties
Accessible surface: 620.025	Positive charged surface: 339.894	Negative charged surface: 280.131	Volume: 334.875
Hydrophobic surface: 454.991	Hydrophilic surface: 165.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.