MMsINC Database Search


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MMsINC code: MMs00868685

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(OCCCC)=O)c1c(cccc1C)C

InChI:

InChI=1/C21H25NO4/c1-4-5-12-25-21(24)17-10-7-11-18(13-17)22-19(23)14-26-20-15(2)8-6-9-16(20)3/h6-11,13H,4-5,12,14H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4155 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.17856	SlogP: 4.27784	Reactive groups: 0

Topological Properties
Globularity: 0.0403292	Sterimol/B1: 3.32817	Sterimol/B2: 3.96198	Sterimol/B3: 4.49428
Sterimol/B4: 7.47751	Sterimol/L: 21.4847

Surface and Volume Properties
Accessible surface: 687.49	Positive charged surface: 442.969	Negative charged surface: 244.521	Volume: 360.25
Hydrophobic surface: 578.783	Hydrophilic surface: 108.707

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