MMsINC Database Search


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MMsINC code: MMs01178937

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O1c2cc(ccc2OC1)CCC(=O)N(Cc1cc2OCOc2cc1)CCCC

InChI:

InChI=1/C22H25NO5/c1-2-3-10-23(13-17-5-8-19-21(12-17)28-15-26-19)22(24)9-6-16-4-7-18-20(11-16)27-14-25-18/h4-5,7-8,11-12H,2-3,6,9-10,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7413 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -4.09071	SlogP: 4.17187	Reactive groups: 0

Topological Properties
Globularity: 0.111188	Sterimol/B1: 2.1031	Sterimol/B2: 3.49405	Sterimol/B3: 4.77839
Sterimol/B4: 10.3367	Sterimol/L: 17.9064

Surface and Volume Properties
Accessible surface: 674.316	Positive charged surface: 471.361	Negative charged surface: 202.955	Volume: 374.25
Hydrophobic surface: 511.585	Hydrophilic surface: 162.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.