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MMsINC code: MMs02219507

Type: Neutral
Formula: C₁₅H₁₂ClNO₂

SMILES:

Clc1cc(ccc1)/C(=C/c1ccccc1N)/C(O)=O

InChI:

InChI=1/C15H12ClNO2/c16-12-6-3-5-10(8-12)13(15(18)19)9-11-4-1-2-7-14(11)17/h1-9H,17H2,(H,18,19)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1991 kcal/mol

Physical Properties
Molecular Weight: 273.719 g/mol	logS: -4.09276	SlogP: 3.5474	Reactive groups: 0

Topological Properties
Globularity: 0.131924	Sterimol/B1: 2.80559	Sterimol/B2: 4.24716	Sterimol/B3: 4.33626
Sterimol/B4: 5.84282	Sterimol/L: 14.2648

Surface and Volume Properties
Accessible surface: 488.755	Positive charged surface: 257.626	Negative charged surface: 231.129	Volume: 253.25
Hydrophobic surface: 366.796	Hydrophilic surface: 121.959

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02219508
NCID-ZINC01555892