MMsINC Database Search


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MMsINC code: MMs02834919

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1cc(NC(=O)\C=C\c2ccc(OCC)cc2)ccc1OC

InChI:

InChI=1/C19H21NO4/c1-4-24-16-9-5-14(6-10-16)7-12-19(21)20-15-8-11-17(22-2)18(13-15)23-3/h5-13H,4H2,1-3H3,(H,20,21)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.629 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.33904	SlogP: 3.7544	Reactive groups: 0

Topological Properties
Globularity: 0.0139913	Sterimol/B1: 2.53367	Sterimol/B2: 3.40985	Sterimol/B3: 4.61423
Sterimol/B4: 5.30467	Sterimol/L: 21.0406

Surface and Volume Properties
Accessible surface: 632.745	Positive charged surface: 440.145	Negative charged surface: 192.6	Volume: 324.75
Hydrophobic surface: 539.049	Hydrophilic surface: 93.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.