MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02570601

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C(C(OCCC)=O)C)c1ccc(cc1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C21H25NO4/c1-4-14-25-21(24)15(3)26-18-12-10-17(11-13-18)20(23)22-19-9-7-6-8-16(19)5-2/h6-13,15H,4-5,14H2,1-3H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9049 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.3453	SlogP: 4.22177	Reactive groups: 0

Topological Properties
Globularity: 0.0338502	Sterimol/B1: 2.56121	Sterimol/B2: 3.77697	Sterimol/B3: 5.05885
Sterimol/B4: 6.72568	Sterimol/L: 21.1684

Surface and Volume Properties
Accessible surface: 669.5	Positive charged surface: 416.508	Negative charged surface: 252.992	Volume: 357.25
Hydrophobic surface: 535.948	Hydrophilic surface: 133.552

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.