MMsINC Database Search


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MMsINC code: MMs01470150

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CC(=O)NCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0774 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.54097	SlogP: 2.6006	Reactive groups: 0

Topological Properties
Globularity: 0.0128174	Sterimol/B1: 2.51794	Sterimol/B2: 3.08284	Sterimol/B3: 3.44872
Sterimol/B4: 7.0749	Sterimol/L: 20.6762

Surface and Volume Properties
Accessible surface: 619.861	Positive charged surface: 374.575	Negative charged surface: 245.286	Volume: 317.125
Hydrophobic surface: 472.303	Hydrophilic surface: 147.558

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.