MMsINC Database Search


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

MMsINC code: MMs02192857

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O1CCOc2c1cc(NC(=O)C(Oc1ccccc1)CC)cc2

InChI:

InChI=1/C18H19NO4/c1-2-15(23-14-6-4-3-5-7-14)18(20)19-13-8-9-16-17(12-13)22-11-10-21-16/h3-9,12,15H,2,10-11H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.849 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.21027	SlogP: 3.2539	Reactive groups: 0

Topological Properties
Globularity: 0.0382796	Sterimol/B1: 2.50671	Sterimol/B2: 3.04498	Sterimol/B3: 4.27318
Sterimol/B4: 6.78986	Sterimol/L: 18.1009

Surface and Volume Properties
Accessible surface: 568.241	Positive charged surface: 373.621	Negative charged surface: 194.62	Volume: 300.375
Hydrophobic surface: 488.385	Hydrophilic surface: 79.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.