MMsINC Database Search


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MMsINC code: MMs00700045

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C(C(OC)=O)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C21H25NO4/c1-4-5-6-16-7-11-18(12-8-16)22-20(23)17-9-13-19(14-10-17)26-15(2)21(24)25-3/h7-15H,4-6H2,1-3H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3805 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -6.16021	SlogP: 4.22177	Reactive groups: 0

Topological Properties
Globularity: 0.0229744	Sterimol/B1: 2.43448	Sterimol/B2: 2.92358	Sterimol/B3: 4.32642
Sterimol/B4: 5.84587	Sterimol/L: 23.6878

Surface and Volume Properties
Accessible surface: 685.997	Positive charged surface: 456.266	Negative charged surface: 229.732	Volume: 355.875
Hydrophobic surface: 560.465	Hydrophilic surface: 125.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.