MMsINC Database Search


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MMsINC code: MMs02402336

Type: Neutral
Formula: C₉H₉ClO₃

SMILES:

Clc1cc2OC(COc2cc1)CO

InChI:

InChI=1/C9H9ClO3/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8/h1-3,7,11H,4-5H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9141 kcal/mol

Physical Properties
Molecular Weight: 200.621 g/mol	logS: -2.16623	SlogP: 1.4721	Reactive groups: 0

Topological Properties
Globularity: 0.0410046	Sterimol/B1: 2.84607	Sterimol/B2: 2.90379	Sterimol/B3: 3.49204
Sterimol/B4: 4.58915	Sterimol/L: 11.815

Surface and Volume Properties
Accessible surface: 380.056	Positive charged surface: 222.016	Negative charged surface: 158.039	Volume: 170.375
Hydrophobic surface: 309.052	Hydrophilic surface: 71.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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.