MMsINC Database Search


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MMsINC code: MMs01225640

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC)c1ccc(NC(=O)COC(=O)CCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3696 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.08402	SlogP: 3.19977	Reactive groups: 1

Topological Properties
Globularity: 0.0238423	Sterimol/B1: 2.38165	Sterimol/B2: 3.60403	Sterimol/B3: 3.87111
Sterimol/B4: 5.41614	Sterimol/L: 22.4792

Surface and Volume Properties
Accessible surface: 648.13	Positive charged surface: 408.972	Negative charged surface: 239.158	Volume: 323.625
Hydrophobic surface: 529.157	Hydrophilic surface: 118.973

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.