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MMsINC code: MMs02740717

Type: Neutral
Formula: C₁₂H₁₀ClNO₂

SMILES:

Clc1nc2c(ccc(C)c2C)c(c1)C(O)=O

InChI:

InChI=1/C12H10ClNO2/c1-6-3-4-8-9(12(15)16)5-10(13)14-11(8)7(6)2/h3-5H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3647 kcal/mol

Physical Properties
Molecular Weight: 235.67 g/mol	logS: -3.62276	SlogP: 3.20324	Reactive groups: 0

Topological Properties
Globularity: 0.016781	Sterimol/B1: 2.12545	Sterimol/B2: 2.50911	Sterimol/B3: 3.28712
Sterimol/B4: 7.05119	Sterimol/L: 11.8232

Surface and Volume Properties
Accessible surface: 416.287	Positive charged surface: 201.175	Negative charged surface: 210.018	Volume: 208.125
Hydrophobic surface: 308.348	Hydrophilic surface: 107.939

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

MMs02740718
PUBCHEM-ZINC00875140