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MMsINC code: MMs00848773

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1c2CCCCc2nc2c1ccc(c2)C(O)=O

InChI:

InChI=1/C14H12ClNO2/c15-13-9-3-1-2-4-11(9)16-12-7-8(14(17)18)5-6-10(12)13/h5-7H,1-4H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7184 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -3.76592	SlogP: 3.46514	Reactive groups: 0

Topological Properties
Globularity: 0.023102	Sterimol/B1: 2.91846	Sterimol/B2: 2.98049	Sterimol/B3: 4.12545
Sterimol/B4: 5.13751	Sterimol/L: 14.4034

Surface and Volume Properties
Accessible surface: 443.905	Positive charged surface: 251.895	Negative charged surface: 186.474	Volume: 231.125
Hydrophobic surface: 333.4	Hydrophilic surface: 110.505

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00848774
CHEMDIV-ZINC00269877