MMsINC Database Search


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MMsINC code: MMs00345655

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O1CCC(CC1)(CNC(=O)c1cc(OC)c(OCC)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.08 kcal/mol

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

Topological Properties
Globularity: 0.1214	Sterimol/B1: 4.02442	Sterimol/B2: 4.05117	Sterimol/B3: 5.90882
Sterimol/B4: 7.48238	Sterimol/L: 16.4117

Surface and Volume Properties
Accessible surface: 653.121	Positive charged surface: 468.802	Negative charged surface: 184.319	Volume: 368.25
Hydrophobic surface: 568.734	Hydrophilic surface: 84.387

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.