MMsINC Database Search


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

MMsINC code: MMs00627501

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(C)c1c2c(ccc1C(=O)Nc1cc(ccc1)C(OCC)=O)cccc2

InChI:

InChI=1/C21H19NO4/c1-3-26-21(24)15-8-6-9-16(13-15)22-20(23)18-12-11-14-7-4-5-10-17(14)19(18)25-2/h4-13H,3H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.275 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.99207	SlogP: 4.2774	Reactive groups: 0

Topological Properties
Globularity: 0.0371637	Sterimol/B1: 2.78971	Sterimol/B2: 2.96151	Sterimol/B3: 4.31687
Sterimol/B4: 6.70636	Sterimol/L: 19.4005

Surface and Volume Properties
Accessible surface: 623.509	Positive charged surface: 391.58	Negative charged surface: 222.242	Volume: 335.875
Hydrophobic surface: 529.323	Hydrophilic surface: 94.186

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.