MMsINC Database Search


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MMsINC code: MMs02056810

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O1c2c(cccc2)C(=O)CC12CCN(CC2)C(=O)COc1cc(ccc1)C

InChI:

InChI=1/C22H23NO4/c1-16-5-4-6-17(13-16)26-15-21(25)23-11-9-22(10-12-23)14-19(24)18-7-2-3-8-20(18)27-22/h2-8,13H,9-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3226 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -4.70853	SlogP: 3.40042	Reactive groups: 0

Topological Properties
Globularity: 0.0652494	Sterimol/B1: 4.20511	Sterimol/B2: 4.66227	Sterimol/B3: 4.87117
Sterimol/B4: 4.89668	Sterimol/L: 18.2873

Surface and Volume Properties
Accessible surface: 631.793	Positive charged surface: 386.761	Negative charged surface: 245.031	Volume: 353.375
Hydrophobic surface: 549.412	Hydrophilic surface: 82.381

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.