MMsINC Database Search


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MMsINC code: MMs00627380

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₃

SMILES:

Clc1cc2c(NC(=O)C2(O)CC(=O)c2ncccc2)cc1

InChI:

InChI=1/C15H11ClN2O3/c16-9-4-5-11-10(7-9)15(21,14(20)18-11)8-13(19)12-3-1-2-6-17-12/h1-7,21H,8H2,(H,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5686 kcal/mol

Physical Properties
Molecular Weight: 302.717 g/mol	logS: -3.11707	SlogP: 2.4592	Reactive groups: 0

Topological Properties
Globularity: 0.0716832	Sterimol/B1: 3.09274	Sterimol/B2: 3.78539	Sterimol/B3: 4.38608
Sterimol/B4: 5.40463	Sterimol/L: 14.813

Surface and Volume Properties
Accessible surface: 501.073	Positive charged surface: 265.505	Negative charged surface: 235.569	Volume: 260
Hydrophobic surface: 376.398	Hydrophilic surface: 124.675

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.