MMsINC Database Search


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MMsINC code: MMs01481280

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C(C(=O)c1ccc(cc1)C)C)C(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C19H19NO4/c1-13-8-10-15(11-9-13)18(22)14(2)24-17(21)12-20-19(23)16-6-4-3-5-7-16/h3-11,14H,12H2,1-2H3,(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.075 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.83956	SlogP: 2.53942	Reactive groups: 1

Topological Properties
Globularity: 0.0345605	Sterimol/B1: 2.43935	Sterimol/B2: 2.97319	Sterimol/B3: 4.79346
Sterimol/B4: 5.97448	Sterimol/L: 20.0772

Surface and Volume Properties
Accessible surface: 617.627	Positive charged surface: 342.896	Negative charged surface: 274.731	Volume: 317.875
Hydrophobic surface: 480.761	Hydrophilic surface: 136.866

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

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.