MMsINC Database Search


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MMsINC code: MMs03690767

Type: Neutral
Formula: C₂₂H₂₇NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C/C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H27NO6/c1-25-17-8-6-15(12-18(17)26-2)10-11-23-21(24)9-7-16-13-19(27-3)22(29-5)20(14-16)28-4/h6-9,12-14H,10-11H2,1-5H3,(H,23,24)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.387 kcal/mol

Physical Properties
Molecular Weight: 401.459 g/mol	logS: -4.1181	SlogP: 3.10167	Reactive groups: 0

Topological Properties
Globularity: 0.11202	Sterimol/B1: 2.55349	Sterimol/B2: 4.00272	Sterimol/B3: 4.97061
Sterimol/B4: 7.31489	Sterimol/L: 18.0754

Surface and Volume Properties
Accessible surface: 723.602	Positive charged surface: 588.852	Negative charged surface: 134.75	Volume: 394.75
Hydrophobic surface: 655.405	Hydrophilic surface: 68.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.