MMsINC Database Search


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MMsINC code: MMs00766104

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1c2cc(OCC(=O)N3CCC(CC3)C)ccc2-c2c(cc(OC)cc2)C1=O

InChI:

InChI=1/C22H23NO5/c1-14-7-9-23(10-8-14)21(24)13-27-16-4-6-18-17-5-3-15(26-2)11-19(17)22(25)28-20(18)12-16/h3-6,11-12,14H,7-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.582 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -6.12827	SlogP: 3.5321	Reactive groups: 0

Topological Properties
Globularity: 0.0196788	Sterimol/B1: 2.49094	Sterimol/B2: 2.56275	Sterimol/B3: 4.3924
Sterimol/B4: 6.7184	Sterimol/L: 21.3545

Surface and Volume Properties
Accessible surface: 649.472	Positive charged surface: 432.982	Negative charged surface: 206.817	Volume: 359.625
Hydrophobic surface: 513.699	Hydrophilic surface: 135.773

Pharmacophoric Properties
Hydrogen bond donors: 0	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.