MMsINC Database Search


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

MMsINC code: MMs02575446

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(C(=O)Nc1ccc(cc1)CC)C)C(=O)CCc1ccccc1

InChI:

InChI=1/C20H23NO3/c1-3-16-9-12-18(13-10-16)21-20(23)15(2)24-19(22)14-11-17-7-5-4-6-8-17/h4-10,12-13,15H,3,11,14H2,1-2H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7677 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.02278	SlogP: 3.75194	Reactive groups: 1

Topological Properties
Globularity: 0.0373909	Sterimol/B1: 2.70708	Sterimol/B2: 3.52995	Sterimol/B3: 4.42885
Sterimol/B4: 5.6033	Sterimol/L: 21.2268

Surface and Volume Properties
Accessible surface: 647.371	Positive charged surface: 394.816	Negative charged surface: 252.556	Volume: 334.375
Hydrophobic surface: 532.988	Hydrophilic surface: 114.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.