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MMsINC code: MMs02740638

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1cc2c(nc3c(CCCCC3)c2C(O)=O)cc1

InChI:

InChI=1/C15H14ClNO2/c16-9-6-7-13-11(8-9)14(15(18)19)10-4-2-1-3-5-12(10)17-13/h6-8H,1-5H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.275 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.28114	SlogP: 3.85524	Reactive groups: 0

Topological Properties
Globularity: 0.0606732	Sterimol/B1: 2.97114	Sterimol/B2: 3.1037	Sterimol/B3: 3.17948
Sterimol/B4: 7.01581	Sterimol/L: 13.9905

Surface and Volume Properties
Accessible surface: 465.702	Positive charged surface: 247.746	Negative charged surface: 212.42	Volume: 248.625
Hydrophobic surface: 369.028	Hydrophilic surface: 96.674

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

MMs02740639
PUBCHEM-ZINC00874869