MMsINC Database Search


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

MMsINC code: MMs00063794

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(C(=O)C(N1C(=O)c2c(cccc2)C1=O)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H19NO4/c1-12(2)14-8-10-15(11-9-14)25-20(24)13(3)21-18(22)16-6-4-5-7-17(16)19(21)23/h4-13H,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2954 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.9068	SlogP: 3.4001	Reactive groups: 0

Topological Properties
Globularity: 0.0724531	Sterimol/B1: 3.61694	Sterimol/B2: 3.98201	Sterimol/B3: 4.48425
Sterimol/B4: 5.21444	Sterimol/L: 17.9421

Surface and Volume Properties
Accessible surface: 602.056	Positive charged surface: 350.079	Negative charged surface: 251.977	Volume: 324.875
Hydrophobic surface: 460.616	Hydrophilic surface: 141.44

Pharmacophoric Properties
Hydrogen bond donors: 0	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.