MMsINC Database Search


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MMsINC code: MMs02007647

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

O(C(=O)c1nc(ccc1)C(OC(C)C)=O)c1ccc(cc1)C(OCCCCC)=O

InChI:

InChI=1/C22H25NO6/c1-4-5-6-14-27-20(24)16-10-12-17(13-11-16)29-22(26)19-9-7-8-18(23-19)21(25)28-15(2)3/h7-13,15H,4-6,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.019 kcal/mol

Physical Properties
Molecular Weight: 399.443 g/mol	logS: -5.52394	SlogP: 4.213	Reactive groups: 0

Topological Properties
Globularity: 0.0307498	Sterimol/B1: 2.82081	Sterimol/B2: 4.8613	Sterimol/B3: 4.99082
Sterimol/B4: 7.00505	Sterimol/L: 22.2894

Surface and Volume Properties
Accessible surface: 759.108	Positive charged surface: 489.146	Negative charged surface: 269.961	Volume: 387.5
Hydrophobic surface: 566.182	Hydrophilic surface: 192.926

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.