MMsINC Database Search


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MMsINC code: MMs01584361

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

Oc1ccccc1C(OC(C(=O)N1c2c(CC1C)cccc2)C)=O

InChI:

InChI=1/C19H19NO4/c1-12-11-14-7-3-5-9-16(14)20(12)18(22)13(2)24-19(23)15-8-4-6-10-17(15)21/h3-10,12-13,21H,11H2,1-2H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.843 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.13339	SlogP: 2.91527	Reactive groups: 0

Topological Properties
Globularity: 0.0458582	Sterimol/B1: 2.39873	Sterimol/B2: 2.46045	Sterimol/B3: 5.13025
Sterimol/B4: 7.49021	Sterimol/L: 17.0481

Surface and Volume Properties
Accessible surface: 572.541	Positive charged surface: 334.974	Negative charged surface: 237.567	Volume: 309.875
Hydrophobic surface: 443.88	Hydrophilic surface: 128.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.