MMsINC Database Search


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MMsINC code: MMs01411409

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.898 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -5.59875	SlogP: 2.9234	Reactive groups: 0

Topological Properties
Globularity: 0.0149061	Sterimol/B1: 2.37447	Sterimol/B2: 3.11571	Sterimol/B3: 4.87406
Sterimol/B4: 5.60291	Sterimol/L: 20.5295

Surface and Volume Properties
Accessible surface: 615.002	Positive charged surface: 357.175	Negative charged surface: 257.826	Volume: 317.125
Hydrophobic surface: 457.418	Hydrophilic surface: 157.584

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.