MMsINC Database Search


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MMsINC code: MMs02268413

Type: Neutral
Formula: C₂₂H₂₇NO₆

SMILES:

O1CC(CN(C)C)(C(=O)c2cc(OC)c(OC)cc12)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H27NO6/c1-23(2)12-22(14-7-8-16(25-3)18(9-14)26-4)13-29-17-11-20(28-6)19(27-5)10-15(17)21(22)24/h7-11H,12-13H2,1-6H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.122 kcal/mol

Physical Properties
Molecular Weight: 401.459 g/mol	logS: -3.56691	SlogP: 2.7957	Reactive groups: 0

Topological Properties
Globularity: 0.232253	Sterimol/B1: 2.75394	Sterimol/B2: 4.62244	Sterimol/B3: 4.79049
Sterimol/B4: 10.7086	Sterimol/L: 14.2917

Surface and Volume Properties
Accessible surface: 638.9	Positive charged surface: 543.372	Negative charged surface: 95.5275	Volume: 381
Hydrophobic surface: 583.626	Hydrophilic surface: 55.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.