MMsINC Database Search


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MMsINC code: MMs01078983

Type: Neutral
Formula: C₈H₉ClO₃

SMILES:

Clc1cc(CO)c(O)c(c1)CO

InChI:

InChI=1/C8H9ClO3/c9-7-1-5(3-10)8(12)6(2-7)4-11/h1-2,10-12H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4206 kcal/mol

Physical Properties
Molecular Weight: 188.61 g/mol	logS: -1.29926	SlogP: 1.563	Reactive groups: 0

Topological Properties
Globularity: 0.0319077	Sterimol/B1: 2.24455	Sterimol/B2: 2.50427	Sterimol/B3: 4.46755
Sterimol/B4: 5.21056	Sterimol/L: 11.5447

Surface and Volume Properties
Accessible surface: 366.055	Positive charged surface: 214.411	Negative charged surface: 151.643	Volume: 163.125
Hydrophobic surface: 216.4	Hydrophilic surface: 149.655

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

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.