MMsINC Database Search


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MMsINC code: MMs01789870

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)CNc1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.448 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.79936	SlogP: 3.5084	Reactive groups: 0

Topological Properties
Globularity: 0.232673	Sterimol/B1: 2.22763	Sterimol/B2: 2.94311	Sterimol/B3: 6.97266
Sterimol/B4: 7.8296	Sterimol/L: 14.6227

Surface and Volume Properties
Accessible surface: 589.195	Positive charged surface: 385.513	Negative charged surface: 203.682	Volume: 314
Hydrophobic surface: 477.387	Hydrophilic surface: 111.808

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.