MMsINC Database Search


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MMsINC code: MMs03461073

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C)c1ccccc1\C=C/C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C19H19NO4/c1-3-24-19(22)15-9-5-6-10-16(15)20-18(21)13-12-14-8-4-7-11-17(14)23-2/h4-13H,3H2,1-2H3,(H,20,21)/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.124 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.62001	SlogP: 3.5238	Reactive groups: 0

Topological Properties
Globularity: 0.0892686	Sterimol/B1: 2.86825	Sterimol/B2: 4.04211	Sterimol/B3: 4.23417
Sterimol/B4: 7.10769	Sterimol/L: 17.391

Surface and Volume Properties
Accessible surface: 607.101	Positive charged surface: 412.229	Negative charged surface: 194.871	Volume: 316.25
Hydrophobic surface: 535.75	Hydrophilic surface: 71.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.