MMsINC Database Search


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MMsINC code: MMs01347908

Type: Neutral
Formula: C₁₆H₁₂ClNO

SMILES:

ClC(C(=O)c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C16H12ClNO/c17-15(11-6-2-1-3-7-11)16(19)13-10-18-14-9-5-4-8-12(13)14/h1-10,15,18H/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6681 kcal/mol

Physical Properties
Molecular Weight: 269.731 g/mol	logS: -4.51287	SlogP: 4.4262	Reactive groups: 0

Topological Properties
Globularity: 0.133717	Sterimol/B1: 2.30569	Sterimol/B2: 4.01006	Sterimol/B3: 4.09649
Sterimol/B4: 6.34938	Sterimol/L: 13.5166

Surface and Volume Properties
Accessible surface: 481.315	Positive charged surface: 215.359	Negative charged surface: 260.34	Volume: 253.625
Hydrophobic surface: 358.199	Hydrophilic surface: 123.116

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