MMsINC Database Search


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MMsINC code: MMs01538879

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CC(=O)N1CCCCC1C

InChI:

InChI=1/C22H23NO4/c1-16-7-5-6-14-23(16)20(24)15-27-22(26)19-12-10-18(11-13-19)21(25)17-8-3-2-4-9-17/h2-4,8-13,16H,5-7,14-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.039 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -4.98736	SlogP: 3.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0203781	Sterimol/B1: 2.45224	Sterimol/B2: 2.49507	Sterimol/B3: 3.78459
Sterimol/B4: 7.93344	Sterimol/L: 19.711

Surface and Volume Properties
Accessible surface: 647.418	Positive charged surface: 406.735	Negative charged surface: 240.683	Volume: 355.375
Hydrophobic surface: 533.493	Hydrophilic surface: 113.925

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.