MMsINC Database Search


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

MMsINC code: MMs01414447

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1ccc(cc1)C(OCC(=O)NCc1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1092 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.75746	SlogP: 2.4348	Reactive groups: 0

Topological Properties
Globularity: 0.0268091	Sterimol/B1: 1.969	Sterimol/B2: 3.61685	Sterimol/B3: 3.61938
Sterimol/B4: 6.05732	Sterimol/L: 20.2818

Surface and Volume Properties
Accessible surface: 587.794	Positive charged surface: 375.782	Negative charged surface: 212.012	Volume: 292
Hydrophobic surface: 483.939	Hydrophilic surface: 103.855

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.