MMsINC Database Search


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MMsINC code: MMs01977670

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(C[N+](=O)[O-])c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H20N2O4/c1-12-19(14-6-4-5-7-16(14)20-12)15(11-21(22)23)13-8-9-17(24-2)18(10-13)25-3/h4-10,15,20H,11H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.161 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.52713	SlogP: 3.90212	Reactive groups: 1

Topological Properties
Globularity: 0.211357	Sterimol/B1: 2.25478	Sterimol/B2: 2.54464	Sterimol/B3: 6.22604
Sterimol/B4: 8.25765	Sterimol/L: 13.2404

Surface and Volume Properties
Accessible surface: 569.307	Positive charged surface: 372.677	Negative charged surface: 195.823	Volume: 323.75
Hydrophobic surface: 458.643	Hydrophilic surface: 110.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.