MMsINC Database Search


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MMsINC code: MMs01378557

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1ccccc1\C=C\C(=O)NCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H21NO4/c1-22-16-7-5-4-6-15(16)9-11-19(21)20-13-14-8-10-17(23-2)18(12-14)24-3/h4-12H,13H2,1-3H3,(H,20,21)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8645 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.95587	SlogP: 3.3084	Reactive groups: 0

Topological Properties
Globularity: 0.0773727	Sterimol/B1: 2.93215	Sterimol/B2: 3.00809	Sterimol/B3: 5.96515
Sterimol/B4: 5.97271	Sterimol/L: 18.7568

Surface and Volume Properties
Accessible surface: 632.973	Positive charged surface: 459.244	Negative charged surface: 173.729	Volume: 326.375
Hydrophobic surface: 557.196	Hydrophilic surface: 75.777

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.