MMsINC Database Search


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MMsINC code: MMs01341553

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C)c1cc(ccc1)C(OCC(=O)N1CCCc2c1cccc2)=O

InChI:

InChI=1/C19H19NO4/c1-23-16-9-4-7-15(12-16)19(22)24-13-18(21)20-11-5-8-14-6-2-3-10-17(14)20/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.393 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.09307	SlogP: 2.83137	Reactive groups: 0

Topological Properties
Globularity: 0.0101046	Sterimol/B1: 2.94584	Sterimol/B2: 3.02849	Sterimol/B3: 4.45792
Sterimol/B4: 5.63155	Sterimol/L: 19.1361

Surface and Volume Properties
Accessible surface: 585.434	Positive charged surface: 388.536	Negative charged surface: 196.897	Volume: 310.875
Hydrophobic surface: 510.241	Hydrophilic surface: 75.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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.