MMsINC Database Search


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MMsINC code: MMs03905263

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O1c2cc(OC)ccc2/C(=N\OC(=O)c2ccc(OC)cc2)/CC1C

InChI:

InChI=1/C19H19NO5/c1-12-10-17(16-9-8-15(23-3)11-18(16)24-12)20-25-19(21)13-4-6-14(22-2)7-5-13/h4-9,11-12H,10H2,1-3H3/b20-17+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.841 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.49013	SlogP: 3.4359	Reactive groups: 0

Topological Properties
Globularity: 0.0109812	Sterimol/B1: 2.12695	Sterimol/B2: 2.75842	Sterimol/B3: 3.1388
Sterimol/B4: 8.94853	Sterimol/L: 20.0327

Surface and Volume Properties
Accessible surface: 608.414	Positive charged surface: 418.564	Negative charged surface: 189.85	Volume: 320.625
Hydrophobic surface: 506.059	Hydrophilic surface: 102.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.