MMsINC Database Search


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MMsINC code: MMs00718146

Type: Neutral
Formula: C₂₂H₂₉NO₆

SMILES:

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

InChI:

InChI=1/C22H29NO6/c1-6-28-17-9-8-15(12-18(17)29-7-2)10-11-23-22(24)16-13-19(25-3)21(27-5)20(14-16)26-4/h8-9,12-14H,6-7,10-11H2,1-5H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.335 kcal/mol

Physical Properties
Molecular Weight: 403.475 g/mol	logS: -4.2667	SlogP: 3.48227	Reactive groups: 0

Topological Properties
Globularity: 0.0947748	Sterimol/B1: 2.42377	Sterimol/B2: 5.18459	Sterimol/B3: 5.42117
Sterimol/B4: 7.96885	Sterimol/L: 21.3308

Surface and Volume Properties
Accessible surface: 764.579	Positive charged surface: 598.38	Negative charged surface: 166.2	Volume: 399.25
Hydrophobic surface: 643.116	Hydrophilic surface: 121.463

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.