MMsINC Database Search


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

MMsINC code: MMs01731754

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1O)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C19H18N2O4/c1-25-16-7-6-10(8-15(16)22)17-18-12(9-14(21-17)19(23)24)11-4-2-3-5-13(11)20-18/h2-8,14,17,20-22H,9H2,1H3,(H,23,24)/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.328 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.20424	SlogP: 2.66587	Reactive groups: 0

Topological Properties
Globularity: 0.115002	Sterimol/B1: 2.4717	Sterimol/B2: 3.57344	Sterimol/B3: 5.01768
Sterimol/B4: 7.82028	Sterimol/L: 15.4023

Surface and Volume Properties
Accessible surface: 565.956	Positive charged surface: 361.067	Negative charged surface: 199.97	Volume: 311.125
Hydrophobic surface: 381.439	Hydrophilic surface: 184.517

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.