MMsINC Database Search


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MMsINC code: MMs01555830

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C)c1cc(ccc1O)\C=C\C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C19H19NO5/c1-24-17-11-14(7-9-16(17)21)8-10-19(23)25-13-18(22)20-12-15-5-3-2-4-6-15/h2-11,21H,12-13H2,1H3,(H,20,22)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2122 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -3.90133	SlogP: 2.54	Reactive groups: 0

Topological Properties
Globularity: 0.0185471	Sterimol/B1: 1.969	Sterimol/B2: 3.63068	Sterimol/B3: 3.65138
Sterimol/B4: 6.89305	Sterimol/L: 21.5831

Surface and Volume Properties
Accessible surface: 657.214	Positive charged surface: 406.752	Negative charged surface: 250.462	Volume: 326.125
Hydrophobic surface: 497.667	Hydrophilic surface: 159.547

Pharmacophoric Properties
Hydrogen bond donors: 2	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.