MMsINC Database Search


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

MMsINC code: MMs00609615

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)C)c1ccccc1C(CC)C

InChI:

InChI=1/C20H23NO3/c1-4-14(2)18-7-5-6-8-19(18)24-13-20(23)21-17-11-9-16(10-12-17)15(3)22/h5-12,14H,4,13H2,1-3H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.847 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.45009	SlogP: 4.4202	Reactive groups: 0

Topological Properties
Globularity: 0.0409696	Sterimol/B1: 2.02777	Sterimol/B2: 2.35722	Sterimol/B3: 4.9849
Sterimol/B4: 8.80795	Sterimol/L: 17.6402

Surface and Volume Properties
Accessible surface: 617.767	Positive charged surface: 378.239	Negative charged surface: 239.528	Volume: 331.25
Hydrophobic surface: 488.525	Hydrophilic surface: 129.242

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.