MMsINC Database Search


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MMsINC code: MMs02374066

Type: Neutral
Formula: C₁₆H₁₂ClNO

SMILES:

Clc1nc2c(CC\C(=C/c3ccccc3)\C2=O)cc1

InChI:

InChI=1/C16H12ClNO/c17-14-9-8-12-6-7-13(16(19)15(12)18-14)10-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6852 kcal/mol

Physical Properties
Molecular Weight: 269.731 g/mol	logS: -3.97922	SlogP: 3.94747	Reactive groups: 1

Topological Properties
Globularity: 0.0477641	Sterimol/B1: 2.79108	Sterimol/B2: 2.96387	Sterimol/B3: 3.59464
Sterimol/B4: 5.24012	Sterimol/L: 15.4807

Surface and Volume Properties
Accessible surface: 480.02	Positive charged surface: 225.558	Negative charged surface: 254.463	Volume: 251.875
Hydrophobic surface: 412.905	Hydrophilic surface: 67.115

Pharmacophoric Properties
Hydrogen bond donors: 0	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.