MMsINC Database Search


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MMsINC code: MMs00174129

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(C)c1cc(OC)c(OC)cc1C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H27NO4/c1-25-19-15-21(27-3)20(26-2)14-18(19)22(24)23-11-9-17(10-12-23)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.278 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -4.34769	SlogP: 3.80727	Reactive groups: 0

Topological Properties
Globularity: 0.0693318	Sterimol/B1: 2.46526	Sterimol/B2: 3.77797	Sterimol/B3: 4.32016
Sterimol/B4: 9.71895	Sterimol/L: 18.9121

Surface and Volume Properties
Accessible surface: 645.776	Positive charged surface: 497.906	Negative charged surface: 147.87	Volume: 370.25
Hydrophobic surface: 595.49	Hydrophilic surface: 50.286

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.