MMsINC Database Search


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MMsINC code: MMs00002544

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C(CC(O)=O)CN

InChI:

InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1003 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -1.59788	SlogP: 1.857	Reactive groups: 0

Topological Properties
Globularity: 0.19957	Sterimol/B1: 2.41075	Sterimol/B2: 3.87521	Sterimol/B3: 4.33721
Sterimol/B4: 4.79049	Sterimol/L: 13.2821

Surface and Volume Properties
Accessible surface: 406.315	Positive charged surface: 226.907	Negative charged surface: 179.408	Volume: 194.5
Hydrophobic surface: 256.803	Hydrophilic surface: 149.512

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.