MMsINC Database Search


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

MMsINC code: MMs00079997

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(C(=O)CCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H19NO4/c1-13(2)14-7-9-15(10-8-14)25-18(22)11-12-21-19(23)16-5-3-4-6-17(16)20(21)24/h3-10,13H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0977 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.46151	SlogP: 3.4017	Reactive groups: 0

Topological Properties
Globularity: 0.0257652	Sterimol/B1: 2.2925	Sterimol/B2: 3.87699	Sterimol/B3: 4.11057
Sterimol/B4: 4.70687	Sterimol/L: 20.3293

Surface and Volume Properties
Accessible surface: 616.062	Positive charged surface: 363.054	Negative charged surface: 253.008	Volume: 325
Hydrophobic surface: 467.194	Hydrophilic surface: 148.868

Pharmacophoric Properties
Hydrogen bond donors: 0	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.