MMsINC Database Search


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

MMsINC code: MMs00807621

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC(=O)Nc1ccc(cc1)CC(O)=O)c1cc(ccc1)C

InChI:

InChI=1/C17H17NO4/c1-12-3-2-4-15(9-12)22-11-16(19)18-14-7-5-13(6-8-14)10-17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7564 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.93648	SlogP: 2.63959	Reactive groups: 0

Topological Properties
Globularity: 0.0172604	Sterimol/B1: 2.26258	Sterimol/B2: 2.77271	Sterimol/B3: 3.48636
Sterimol/B4: 5.89352	Sterimol/L: 19.63

Surface and Volume Properties
Accessible surface: 571.385	Positive charged surface: 347.193	Negative charged surface: 224.192	Volume: 287.375
Hydrophobic surface: 421.239	Hydrophilic surface: 150.146

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00807622
CHEMBRIDGE-ZINC04870280