MMsINC Database Search


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

MMsINC code: MMs01311682

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H17NO4/c1-14(23)16-8-4-9-17(12-16)22-20(24)13-26-21(25)19-11-5-7-15-6-2-3-10-18(15)19/h2-12H,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.774 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.95319	SlogP: 3.8379	Reactive groups: 0

Topological Properties
Globularity: 0.0167955	Sterimol/B1: 2.30462	Sterimol/B2: 2.67542	Sterimol/B3: 3.59088
Sterimol/B4: 6.92813	Sterimol/L: 19.1047

Surface and Volume Properties
Accessible surface: 618.961	Positive charged surface: 343.465	Negative charged surface: 265.735	Volume: 329.875
Hydrophobic surface: 503.319	Hydrophilic surface: 115.642

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.