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MMsINC code: MMs03026938

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

ClC(CCc1ccc(nc1)C(O)=O)C

InChI:

InChI=1/C10H12ClNO2/c1-7(11)2-3-8-4-5-9(10(13)14)12-6-8/h4-7H,2-3H2,1H3,(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7832 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -1.57835	SlogP: 2.75957	Reactive groups: 0

Topological Properties
Globularity: 0.074378	Sterimol/B1: 2.16301	Sterimol/B2: 3.57474	Sterimol/B3: 3.73211
Sterimol/B4: 4.18547	Sterimol/L: 14.13

Surface and Volume Properties
Accessible surface: 420.769	Positive charged surface: 241.007	Negative charged surface: 179.762	Volume: 196.5
Hydrophobic surface: 222.929	Hydrophilic surface: 197.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03026939
PUBCHEM-ZINC03629577