MMsINC Database Search


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MMsINC code: MMs01481212

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(CC)c1ccc(NC(=O)COC(=O)Cc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C22H21NO4/c1-2-26-19-12-10-18(11-13-19)23-21(24)15-27-22(25)14-17-8-5-7-16-6-3-4-9-20(16)17/h3-13H,2,14-15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.25 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -6.07998	SlogP: 3.96287	Reactive groups: 1

Topological Properties
Globularity: 0.0267916	Sterimol/B1: 3.01699	Sterimol/B2: 4.07442	Sterimol/B3: 4.72268
Sterimol/B4: 5.08865	Sterimol/L: 22.1031

Surface and Volume Properties
Accessible surface: 668.514	Positive charged surface: 407.621	Negative charged surface: 252.047	Volume: 356.125
Hydrophobic surface: 557.665	Hydrophilic surface: 110.849

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.