MMsINC Database Search


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MMsINC code: MMs03504656

Type: Neutral
Formula: C₁₀H₁₃ClO₃

SMILES:

Clc1ccc(OCC(O)(CO)C)cc1

InChI:

InChI=1/C10H13ClO3/c1-10(13,6-12)7-14-9-4-2-8(11)3-5-9/h2-5,12-13H,6-7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9679 kcal/mol

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

Topological Properties
Globularity: 0.0670777	Sterimol/B1: 2.47182	Sterimol/B2: 2.49943	Sterimol/B3: 4.40606
Sterimol/B4: 5.16922	Sterimol/L: 14.425

Surface and Volume Properties
Accessible surface: 428.189	Positive charged surface: 239.65	Negative charged surface: 188.539	Volume: 199
Hydrophobic surface: 320.137	Hydrophilic surface: 108.052

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.