MMsINC Database Search


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MMsINC code: MMs01452181

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)N(CC)c1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.747 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.19687	SlogP: 2.85117	Reactive groups: 1

Topological Properties
Globularity: 0.0561349	Sterimol/B1: 2.56819	Sterimol/B2: 4.81405	Sterimol/B3: 6.06106
Sterimol/B4: 7.0369	Sterimol/L: 20.6896

Surface and Volume Properties
Accessible surface: 704.421	Positive charged surface: 524.727	Negative charged surface: 179.695	Volume: 376.375
Hydrophobic surface: 600.006	Hydrophilic surface: 104.415

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.