MMsINC Database Search


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MMsINC code: MMs00773303

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C/C(=N/OC(=O)Cc1ccc(OC)cc1)/N

InChI:

InChI=1/C19H22N2O5/c1-23-15-7-4-13(5-8-15)12-19(22)26-21-18(20)11-14-6-9-16(24-2)17(10-14)25-3/h4-10H,11-12H2,1-3H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.905 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.20231	SlogP: 2.31294	Reactive groups: 0

Topological Properties
Globularity: 0.16826	Sterimol/B1: 3.8782	Sterimol/B2: 4.8567	Sterimol/B3: 5.90182
Sterimol/B4: 8.00915	Sterimol/L: 15.0581

Surface and Volume Properties
Accessible surface: 668.16	Positive charged surface: 522.504	Negative charged surface: 145.656	Volume: 344.125
Hydrophobic surface: 544.672	Hydrophilic surface: 123.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.