MMsINC Database Search


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MMsINC code: MMs02271575

Type: Neutral
Formula: C₁₀H₁₃ClO₃

SMILES:

Clc1ccc(OCC(O)CO)cc1C

InChI:

InChI=1/C10H13ClO3/c1-7-4-9(2-3-10(7)11)14-6-8(13)5-12/h2-4,8,12-13H,5-6H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2048 kcal/mol

Physical Properties
Molecular Weight: 216.664 g/mol	logS: -1.92494	SlogP: 1.38042	Reactive groups: 0

Topological Properties
Globularity: 0.035882	Sterimol/B1: 2.46124	Sterimol/B2: 2.52191	Sterimol/B3: 3.27352
Sterimol/B4: 5.55432	Sterimol/L: 14.2539

Surface and Volume Properties
Accessible surface: 432.13	Positive charged surface: 254.29	Negative charged surface: 177.84	Volume: 199.125
Hydrophobic surface: 327.751	Hydrophilic surface: 104.379

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.