MMsINC Database Search


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MMsINC code: MMs01452057

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

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

InChI:

InChI=1/C21H25NO6/c1-14(21(24)22(2)16-9-7-6-8-10-16)28-19(23)13-15-11-17(25-3)20(27-5)18(12-15)26-4/h6-12,14H,13H2,1-5H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.602 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.19687	SlogP: 2.84957	Reactive groups: 1

Topological Properties
Globularity: 0.0567527	Sterimol/B1: 3.17925	Sterimol/B2: 3.52241	Sterimol/B3: 4.69846
Sterimol/B4: 8.5432	Sterimol/L: 20.3913

Surface and Volume Properties
Accessible surface: 697.632	Positive charged surface: 519.101	Negative charged surface: 178.53	Volume: 371.875
Hydrophobic surface: 607.135	Hydrophilic surface: 90.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.