MMsINC Database Search


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MMsINC code: MMs00498668

Type: Neutral
Formula: C₁₆H₁₂ClNO₃

SMILES:

Clc1ccc(NC(=O)C2OC(=O)c3c(C2)cccc3)cc1

InChI:

InChI=1/C16H12ClNO3/c17-11-5-7-12(8-6-11)18-15(19)14-9-10-3-1-2-4-13(10)16(20)21-14/h1-8,14H,9H2,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9199 kcal/mol

Physical Properties
Molecular Weight: 301.729 g/mol	logS: -4.6812	SlogP: 3.06017	Reactive groups: 0

Topological Properties
Globularity: 0.0162779	Sterimol/B1: 2.48682	Sterimol/B2: 2.57651	Sterimol/B3: 3.11326
Sterimol/B4: 6.41197	Sterimol/L: 17.5148

Surface and Volume Properties
Accessible surface: 513.773	Positive charged surface: 240.224	Negative charged surface: 273.549	Volume: 264.375
Hydrophobic surface: 414.501	Hydrophilic surface: 99.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.