MMsINC Database Search


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

MMsINC code: MMs01936637

Type: Neutral
Formula: C₁₈H₁₄ClNO₅

SMILES:

Clc1cc2CC(OC(=O)c2cc1)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H14ClNO5/c1-24-17(22)13-4-2-3-5-14(13)20-16(21)15-9-10-8-11(19)6-7-12(10)18(23)25-15/h2-8,15H,9H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.77 kcal/mol

Physical Properties
Molecular Weight: 359.765 g/mol	logS: -5.06293	SlogP: 2.84677	Reactive groups: 0

Topological Properties
Globularity: 0.0836213	Sterimol/B1: 1.969	Sterimol/B2: 4.32492	Sterimol/B3: 5.26081
Sterimol/B4: 8.90931	Sterimol/L: 15.875

Surface and Volume Properties
Accessible surface: 586.925	Positive charged surface: 318.163	Negative charged surface: 268.762	Volume: 310
Hydrophobic surface: 467.849	Hydrophilic surface: 119.076

Pharmacophoric Properties
Hydrogen bond donors: 1	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.