MMsINC Database Search


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MMsINC code: MMs01201877

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)C)ccc1-c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C16H13ClN2O2/c1-9-4-3-5-14-15(9)19-16(21-14)12-7-6-11(8-13(12)17)18-10(2)20/h3-8H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7317 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -5.80476	SlogP: 4.41502	Reactive groups: 0

Topological Properties
Globularity: 0.0087417	Sterimol/B1: 1.969	Sterimol/B2: 2.52936	Sterimol/B3: 2.8815
Sterimol/B4: 6.84818	Sterimol/L: 16.6889

Surface and Volume Properties
Accessible surface: 522.967	Positive charged surface: 288.208	Negative charged surface: 234.759	Volume: 271
Hydrophobic surface: 443.79	Hydrophilic surface: 79.177

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.