MMsINC Database Search


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

MMsINC code: MMs01460394

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₄

SMILES:

Clc1cc(NC(=O)C(OC(=O)C2=CC(=O)Nc3c2cccc3)C)ccc1

InChI:

InChI=1/C19H15ClN2O4/c1-11(18(24)21-13-6-4-5-12(20)9-13)26-19(25)15-10-17(23)22-16-8-3-2-7-14(15)16/h2-11H,1H3,(H,21,24)(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7556 kcal/mol

Physical Properties
Molecular Weight: 370.792 g/mol	logS: -5.69088	SlogP: 3.2459	Reactive groups: 0

Topological Properties
Globularity: 0.0498199	Sterimol/B1: 2.25408	Sterimol/B2: 2.29356	Sterimol/B3: 5.76768
Sterimol/B4: 7.91342	Sterimol/L: 17.7413

Surface and Volume Properties
Accessible surface: 605.736	Positive charged surface: 296.027	Negative charged surface: 309.709	Volume: 325.125
Hydrophobic surface: 451.624	Hydrophilic surface: 154.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.