MMsINC Database Search


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MMsINC code: MMs01492807

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(OCC(=O)N1C(CCCC1C)C)=O

InChI:

InChI=1/C22H25NO4/c1-15-4-3-5-16(2)23(15)21(25)14-27-22(26)19-8-6-17(7-9-19)18-10-12-20(24)13-11-18/h6-13,15-16,24H,3-5,14H2,1-2H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=254.644 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -5.30619	SlogP: 4.0055	Reactive groups: 0

Topological Properties
Globularity: 0.0286722	Sterimol/B1: 2.37424	Sterimol/B2: 2.80084	Sterimol/B3: 4.51055
Sterimol/B4: 7.28136	Sterimol/L: 20.0925

Surface and Volume Properties
Accessible surface: 637.967	Positive charged surface: 389.821	Negative charged surface: 237.656	Volume: 356.25
Hydrophobic surface: 493.106	Hydrophilic surface: 144.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.