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MMsINC code: MMs00539077

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O1c2cc(ccc2OC1)C(=O)NCCOc1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C22H25NO4/c24-22(18-8-11-20-21(14-18)27-15-26-20)23-12-13-25-19-9-6-17(7-10-19)16-4-2-1-3-5-16/h6-11,14,16H,1-5,12-13,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2411 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -6.27881	SlogP: 4.2718	Reactive groups: 0

Topological Properties
Globularity: 0.0295028	Sterimol/B1: 2.36281	Sterimol/B2: 4.20242	Sterimol/B3: 4.85828
Sterimol/B4: 5.05897	Sterimol/L: 21.5077

Surface and Volume Properties
Accessible surface: 664.355	Positive charged surface: 465.777	Negative charged surface: 198.578	Volume: 358
Hydrophobic surface: 563.38	Hydrophilic surface: 100.975

Pharmacophoric Properties
Hydrogen bond donors: 1	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.