MMsINC Database Search


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MMsINC code: MMs00500238

Type: Neutral
Formula: C₁₃H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C(n1cccc1)CC(O)=O

InChI:

InChI=1/C13H12ClNO2/c14-11-5-3-10(4-6-11)12(9-13(16)17)15-7-1-2-8-15/h1-8,12H,9H2,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.243 kcal/mol

Physical Properties
Molecular Weight: 249.697 g/mol	logS: -2.10206	SlogP: 3.3011	Reactive groups: 0

Topological Properties
Globularity: 0.282644	Sterimol/B1: 2.85228	Sterimol/B2: 3.78916	Sterimol/B3: 4.45671
Sterimol/B4: 6.81383	Sterimol/L: 12.3475

Surface and Volume Properties
Accessible surface: 449.695	Positive charged surface: 217.904	Negative charged surface: 231.791	Volume: 230
Hydrophobic surface: 337.248	Hydrophilic surface: 112.447

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

MMs00500239
CHEMBLOCK-ZINC00118433