MMsINC Database Search


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MMsINC code: MMs01389335

Type: Neutral
Formula: C₂₂H₂₇NO₆

SMILES:

O(CC)c1cc(ccc1OCC)CCNC(=O)COC(=O)c1cccc(C)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.588 kcal/mol

Physical Properties
Molecular Weight: 401.459 g/mol	logS: -4.32225	SlogP: 3.01369	Reactive groups: 0

Topological Properties
Globularity: 0.0501457	Sterimol/B1: 2.50008	Sterimol/B2: 3.63643	Sterimol/B3: 5.45274
Sterimol/B4: 8.62561	Sterimol/L: 23.3203

Surface and Volume Properties
Accessible surface: 758.905	Positive charged surface: 521.406	Negative charged surface: 237.498	Volume: 392.375
Hydrophobic surface: 579.422	Hydrophilic surface: 179.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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.