MMsINC Database Search


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MMsINC code: MMs02716226

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O1c2c(ccc(OC(=O)N3CCOCC3)c2)C(=O)C(c2ccc(OC)cc2)=C1C

InChI:

InChI=1/C22H21NO6/c1-14-20(15-3-5-16(26-2)6-4-15)21(24)18-8-7-17(13-19(18)28-14)29-22(25)23-9-11-27-12-10-23/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.84 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -4.98869	SlogP: 3.5325	Reactive groups: 1

Topological Properties
Globularity: 0.0389418	Sterimol/B1: 2.26722	Sterimol/B2: 3.74057	Sterimol/B3: 3.7844
Sterimol/B4: 7.23579	Sterimol/L: 21.2882

Surface and Volume Properties
Accessible surface: 665.59	Positive charged surface: 471.84	Negative charged surface: 193.75	Volume: 364.125
Hydrophobic surface: 580.501	Hydrophilic surface: 85.089

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.