MMsINC Database Search


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MMsINC code: MMs01959753

Type: Neutral
Formula: C₁₆H₁₀ClNO₃

SMILES:

Clc1cc(NC(=O)C=2OC(=O)c3c(C=2)cccc3)ccc1

InChI:

InChI=1/C16H10ClNO3/c17-11-5-3-6-12(9-11)18-15(19)14-8-10-4-1-2-7-13(10)16(20)21-14/h1-9H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.039 kcal/mol

Physical Properties
Molecular Weight: 299.713 g/mol	logS: -5.51131	SlogP: 3.49	Reactive groups: 0

Topological Properties
Globularity: 0.00766073	Sterimol/B1: 2.32865	Sterimol/B2: 2.83326	Sterimol/B3: 3.79935
Sterimol/B4: 5.81235	Sterimol/L: 16.4559

Surface and Volume Properties
Accessible surface: 513.505	Positive charged surface: 236.393	Negative charged surface: 277.112	Volume: 262.375
Hydrophobic surface: 413.41	Hydrophilic surface: 100.095

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

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Ions/Tautomers related molecules: no related molecules available.