MMsINC Database Search


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MMsINC code: MMs00562380

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O=C1N(CC(C1)C(OCC(=O)c1ccc(cc1)CC)=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO4/c1-3-16-6-8-17(9-7-16)20(24)14-27-22(26)18-12-21(25)23(13-18)19-10-4-15(2)5-11-19/h4-11,18H,3,12-14H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3124 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.2387	SlogP: 3.33639	Reactive groups: 0

Topological Properties
Globularity: 0.021269	Sterimol/B1: 2.12085	Sterimol/B2: 3.13174	Sterimol/B3: 4.84779
Sterimol/B4: 4.98485	Sterimol/L: 22.9463

Surface and Volume Properties
Accessible surface: 669.886	Positive charged surface: 407.226	Negative charged surface: 262.66	Volume: 360
Hydrophobic surface: 540.108	Hydrophilic surface: 129.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.