MMsINC Database Search


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

MMsINC code: MMs01578977

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C(=O)c1c(cc(cc1C)C)C)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H21NO4/c1-12-8-13(2)19(14(3)9-12)20(24)25-11-18(23)21-17-7-5-6-16(10-17)15(4)22/h5-10H,11H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.785 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.49707	SlogP: 3.60996	Reactive groups: 0

Topological Properties
Globularity: 0.0737019	Sterimol/B1: 3.24707	Sterimol/B2: 3.43409	Sterimol/B3: 5.67421
Sterimol/B4: 6.3879	Sterimol/L: 17.6241

Surface and Volume Properties
Accessible surface: 636.44	Positive charged surface: 369.424	Negative charged surface: 267.017	Volume: 333.25
Hydrophobic surface: 521.572	Hydrophilic surface: 114.868

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.