MMsINC Database Search


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MMsINC code: MMs00568035

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)C(=O)CCC(=O)NC(C)c1ccc(O)cc1

InChI:

InChI=1/C19H21NO4/c1-13(14-3-7-16(21)8-4-14)20-19(23)12-11-18(22)15-5-9-17(24-2)10-6-15/h3-10,13,21H,11-12H2,1-2H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6656 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.40974	SlogP: 3.3366	Reactive groups: 0

Topological Properties
Globularity: 0.0338787	Sterimol/B1: 2.21029	Sterimol/B2: 2.27703	Sterimol/B3: 5.24593
Sterimol/B4: 6.21003	Sterimol/L: 20.8195

Surface and Volume Properties
Accessible surface: 614.888	Positive charged surface: 400.047	Negative charged surface: 214.841	Volume: 323.125
Hydrophobic surface: 466.593	Hydrophilic surface: 148.295

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.