MMsINC Database Search


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MMsINC code: MMs00019175

Type: Neutral
Formula: C₉H₁₁ClO₃

SMILES:

Clc1ccc(OCC(O)CO)cc1

InChI:

InChI=1/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6757 kcal/mol

Physical Properties
Molecular Weight: 202.637 g/mol	logS: -1.76447	SlogP: 1.072	Reactive groups: 0

Topological Properties
Globularity: 0.0407429	Sterimol/B1: 2.3551	Sterimol/B2: 2.53988	Sterimol/B3: 3.33123
Sterimol/B4: 5.24284	Sterimol/L: 14.3982

Surface and Volume Properties
Accessible surface: 408.156	Positive charged surface: 228.624	Negative charged surface: 179.531	Volume: 182.75
Hydrophobic surface: 303.387	Hydrophilic surface: 104.769

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: no related molecules available.