MMsINC Database Search


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MMsINC code: MMs02696337

Type: Neutral
Formula: C₁₅H₁₀ClNO

SMILES:

Clc1ccc(cc1)/C(=C/c1ccccc1O)/C#N

InChI:

InChI=1/C15H10ClNO/c16-14-7-5-11(6-8-14)13(10-17)9-12-3-1-2-4-15(12)18/h1-9,18H/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7107 kcal/mol

Physical Properties
Molecular Weight: 255.704 g/mol	logS: -4.39146	SlogP: 4.10978	Reactive groups: 0

Topological Properties
Globularity: 0.0403284	Sterimol/B1: 2.67235	Sterimol/B2: 2.86648	Sterimol/B3: 3.86406
Sterimol/B4: 5.698	Sterimol/L: 15.5157

Surface and Volume Properties
Accessible surface: 471.618	Positive charged surface: 213.149	Negative charged surface: 258.468	Volume: 239
Hydrophobic surface: 371.016	Hydrophilic surface: 100.602

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.