MMsINC Database Search


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MMsINC code: MMs00700348

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O1c2c(cc(OCC(=O)N3CCCCC3)cc2)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C22H21NO4/c24-19-14-21(16-7-3-1-4-8-16)27-20-10-9-17(13-18(19)20)26-15-22(25)23-11-5-2-6-12-23/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8164 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.4196	SlogP: 3.6941	Reactive groups: 1

Topological Properties
Globularity: 0.0107756	Sterimol/B1: 3.02828	Sterimol/B2: 3.10262	Sterimol/B3: 3.38323
Sterimol/B4: 6.53799	Sterimol/L: 20.7916

Surface and Volume Properties
Accessible surface: 640.159	Positive charged surface: 396.137	Negative charged surface: 244.022	Volume: 346.75
Hydrophobic surface: 554.304	Hydrophilic surface: 85.855

Pharmacophoric Properties
Hydrogen bond donors: 0	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.