MMsINC Database Search


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MMsINC code: MMs03520135

Type: Neutral
Formula: C₁₀H₁₃ClO₃

SMILES:

Clc1ccccc1OCC(O)(CO)C

InChI:

InChI=1/C10H13ClO3/c1-10(13,6-12)7-14-9-5-3-2-4-8(9)11/h2-5,12-13H,6-7H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4592 kcal/mol

Physical Properties
Molecular Weight: 216.664 g/mol	logS: -2.09168	SlogP: 1.4621	Reactive groups: 0

Topological Properties
Globularity: 0.0673679	Sterimol/B1: 2.49048	Sterimol/B2: 3.59253	Sterimol/B3: 4.35153
Sterimol/B4: 5.29897	Sterimol/L: 13.2386

Surface and Volume Properties
Accessible surface: 420.441	Positive charged surface: 243.36	Negative charged surface: 177.082	Volume: 197.625
Hydrophobic surface: 313.335	Hydrophilic surface: 107.106

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.