MMsINC Database Search


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

MMsINC code: MMs01483865

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1ccccc1C(OCC(=O)Nc1cc(ccc1)CC)=O

InChI:

InChI=1/C17H17NO4/c1-2-12-6-5-7-13(10-12)18-16(20)11-22-17(21)14-8-3-4-9-15(14)19/h3-10,19H,2,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.149 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.39023	SlogP: 2.75007	Reactive groups: 0

Topological Properties
Globularity: 0.0171436	Sterimol/B1: 2.74023	Sterimol/B2: 3.12348	Sterimol/B3: 3.37428
Sterimol/B4: 5.38355	Sterimol/L: 18.9101

Surface and Volume Properties
Accessible surface: 572.134	Positive charged surface: 352.965	Negative charged surface: 219.169	Volume: 286.5
Hydrophobic surface: 426.09	Hydrophilic surface: 146.044

Pharmacophoric Properties
Hydrogen bond donors: 2	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.