MMsINC Database Search


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MMsINC code: MMs01533828

Type: Neutral
Formula: C₉H₉ClO₃

SMILES:

Clc1cc(cc2OCCOc12)CO

InChI:

InChI=1/C9H9ClO3/c10-7-3-6(5-11)4-8-9(7)13-2-1-12-8/h3-4,11H,1-2,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6288 kcal/mol

Physical Properties
Molecular Weight: 200.621 g/mol	logS: -2.13979	SlogP: 1.8699	Reactive groups: 0

Topological Properties
Globularity: 0.0528673	Sterimol/B1: 2.53702	Sterimol/B2: 2.75373	Sterimol/B3: 3.09419
Sterimol/B4: 6.43528	Sterimol/L: 11.5917

Surface and Volume Properties
Accessible surface: 376.852	Positive charged surface: 241.441	Negative charged surface: 135.411	Volume: 171.75
Hydrophobic surface: 298.046	Hydrophilic surface: 78.806

Pharmacophoric Properties
Hydrogen bond donors: 1	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.