MMsINC Database Search


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

MMsINC code: MMs02854427

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(CCCCC(OC(=O)C)c1ccccc1)c1ccc(N)cc1OC

InChI:

InChI=1/C20H25NO4/c1-15(22)25-18(16-8-4-3-5-9-16)10-6-7-13-24-19-12-11-17(21)14-20(19)23-2/h3-5,8-9,11-12,14,18H,6-7,10,13,21H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6321 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.99526	SlogP: 4.2264	Reactive groups: 0

Topological Properties
Globularity: 0.0435915	Sterimol/B1: 2.28655	Sterimol/B2: 2.44156	Sterimol/B3: 5.03004
Sterimol/B4: 9.26786	Sterimol/L: 19.258

Surface and Volume Properties
Accessible surface: 664.046	Positive charged surface: 460.107	Negative charged surface: 203.939	Volume: 345.875
Hydrophobic surface: 562.49	Hydrophilic surface: 101.556

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.