MMsINC Database Search


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MMsINC code: MMs01447443

Type: Neutral
Formula: C₂₂H₂₇NO₆

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OCC(=O)N(Cc1ccccc1)C(C)C)=O

InChI:

InChI=1/C22H27NO6/c1-15(2)23(13-16-9-7-6-8-10-16)21(24)14-29-22(25)17-11-19(27-4)20(28-5)12-18(17)26-3/h6-12,15H,13-14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.728 kcal/mol

Physical Properties
Molecular Weight: 401.459 g/mol	logS: -4.40665	SlogP: 3.5728	Reactive groups: 0

Topological Properties
Globularity: 0.0561345	Sterimol/B1: 3.19837	Sterimol/B2: 3.60171	Sterimol/B3: 4.51366
Sterimol/B4: 8.04252	Sterimol/L: 18.689

Surface and Volume Properties
Accessible surface: 695.971	Positive charged surface: 518.241	Negative charged surface: 177.73	Volume: 386
Hydrophobic surface: 578.503	Hydrophilic surface: 117.468

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.