MMsINC Database Search


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

MMsINC code: MMs00169331

Type: Neutral
Formula: C₂₁H₁₃ClN₂O₄

SMILES:

Clc1ccc(NC(=O)c2ccc3c(cccc3)c2O)cc1N1C(=O)C=CC1=O

InChI:

InChI=1/C21H13ClN2O4/c22-16-8-6-13(11-17(16)24-18(25)9-10-19(24)26)23-21(28)15-7-5-12-3-1-2-4-14(12)20(15)27/h1-11,27H,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.916 kcal/mol

Physical Properties
Molecular Weight: 392.798 g/mol	logS: -6.74316	SlogP: 3.8805	Reactive groups: 1

Topological Properties
Globularity: 0.0407057	Sterimol/B1: 3.8604	Sterimol/B2: 3.93521	Sterimol/B3: 4.36423
Sterimol/B4: 5.88465	Sterimol/L: 17.4711

Surface and Volume Properties
Accessible surface: 620.258	Positive charged surface: 276.862	Negative charged surface: 332.581	Volume: 338.125
Hydrophobic surface: 475.662	Hydrophilic surface: 144.596

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.