MMsINC Database Search


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

MMsINC code: MMs02572757

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CC)c1ccc(cc1)C(OCC(=O)Nc1ccc(cc1)CCCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1226 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -6.16021	SlogP: 4.22337	Reactive groups: 0

Topological Properties
Globularity: 0.0169068	Sterimol/B1: 2.39996	Sterimol/B2: 3.89747	Sterimol/B3: 4.56316
Sterimol/B4: 6.6006	Sterimol/L: 23.0605

Surface and Volume Properties
Accessible surface: 703.249	Positive charged surface: 468.548	Negative charged surface: 234.701	Volume: 361.75
Hydrophobic surface: 566.507	Hydrophilic surface: 136.742

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.