MMsINC Database Search


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MMsINC code: MMs02243059

Type: Neutral
Formula: C₁₂H₁₅ClO₃

SMILES:

Clc1ccc(cc1O)C1(OC(C)C(O1)C)C

InChI:

InChI=1/C12H15ClO3/c1-7-8(2)16-12(3,15-7)9-4-5-10(13)11(14)6-9/h4-8,14H,1-3H3/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4386 kcal/mol

Physical Properties
Molecular Weight: 242.702 g/mol	logS: -3.20249	SlogP: 3.3536	Reactive groups: 0

Topological Properties
Globularity: 0.181631	Sterimol/B1: 2.31697	Sterimol/B2: 2.76422	Sterimol/B3: 4.72473
Sterimol/B4: 5.77503	Sterimol/L: 13.1713

Surface and Volume Properties
Accessible surface: 451.938	Positive charged surface: 262.654	Negative charged surface: 189.283	Volume: 224.625
Hydrophobic surface: 334.394	Hydrophilic surface: 117.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.