MMsINC Database Search


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MMsINC code: MMs00020676

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

Clc1ccccc1C(N)CC(O)=O

InChI:

InChI=1/C9H10ClNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3602 kcal/mol

Physical Properties
Molecular Weight: 199.637 g/mol	logS: -1.66185	SlogP: 1.91	Reactive groups: 0

Topological Properties
Globularity: 0.100062	Sterimol/B1: 2.44991	Sterimol/B2: 2.67089	Sterimol/B3: 3.52433
Sterimol/B4: 5.56303	Sterimol/L: 12.142

Surface and Volume Properties
Accessible surface: 376.998	Positive charged surface: 192.282	Negative charged surface: 184.716	Volume: 179.125
Hydrophobic surface: 238.06	Hydrophilic surface: 138.938

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.