MMsINC Database Search


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MMsINC code: MMs01560659

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OCC(=O)N(Cc1ccccc1C)C)=O

InChI:

InChI=1/C21H25NO6/c1-14-8-6-7-9-15(14)12-22(2)20(23)13-28-21(24)16-10-18(26-4)19(27-5)11-17(16)25-3/h6-11H,12-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.221 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.22615	SlogP: 3.10262	Reactive groups: 0

Topological Properties
Globularity: 0.06492	Sterimol/B1: 2.63819	Sterimol/B2: 4.89545	Sterimol/B3: 6.05969
Sterimol/B4: 6.90694	Sterimol/L: 19.1494

Surface and Volume Properties
Accessible surface: 688.029	Positive charged surface: 520.32	Negative charged surface: 167.71	Volume: 374
Hydrophobic surface: 602.394	Hydrophilic surface: 85.635

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.