MMsINC Database Search


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MMsINC code: MMs02784068

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(C)c1ccc(OC)cc1C(=O)CCC(=O)Nc1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.138 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.4287	SlogP: 4.4586	Reactive groups: 0

Topological Properties
Globularity: 0.0193177	Sterimol/B1: 2.42636	Sterimol/B2: 2.56533	Sterimol/B3: 3.74046
Sterimol/B4: 9.19313	Sterimol/L: 18.4035

Surface and Volume Properties
Accessible surface: 654.315	Positive charged surface: 437.511	Negative charged surface: 205.442	Volume: 354.125
Hydrophobic surface: 580.47	Hydrophilic surface: 73.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.