MMsINC Database Search


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

MMsINC code: MMs03522906

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(c1c(cc(cc1C)CC(N)C(O)=O)C)c1cc(C(C)C)c(O)cc1

InChI:

InChI=1/C20H25NO4/c1-11(2)16-10-15(5-6-18(16)22)25-19-12(3)7-14(8-13(19)4)9-17(21)20(23)24/h5-8,10-11,17,22H,9,21H2,1-4H3,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0973 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.03972	SlogP: 3.87911	Reactive groups: 0

Topological Properties
Globularity: 0.0739454	Sterimol/B1: 2.27932	Sterimol/B2: 3.54573	Sterimol/B3: 4.76377
Sterimol/B4: 7.28209	Sterimol/L: 17.9887

Surface and Volume Properties
Accessible surface: 620.504	Positive charged surface: 402.469	Negative charged surface: 218.035	Volume: 342
Hydrophobic surface: 399.296	Hydrophilic surface: 221.208

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.