MMsINC Database Search


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MMsINC code: MMs01962096

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O1CCC(CC1)(CNC(=O)c1cccc(OC)c1OCC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.796 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -4.23249	SlogP: 3.5721	Reactive groups: 0

Topological Properties
Globularity: 0.173924	Sterimol/B1: 2.05944	Sterimol/B2: 3.69208	Sterimol/B3: 6.74696
Sterimol/B4: 8.9759	Sterimol/L: 15.5807

Surface and Volume Properties
Accessible surface: 634.146	Positive charged surface: 459.653	Negative charged surface: 174.493	Volume: 369.25
Hydrophobic surface: 570.333	Hydrophilic surface: 63.813

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.