MMsINC Database Search


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MMsINC code: MMs02676514

Type: Neutral
Formula: C₈H₉ClO₂

SMILES:

Clc1cc(OC)c(cc1)CO

InChI:

InChI=1/C8H9ClO2/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4,10H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0515 kcal/mol

Physical Properties
Molecular Weight: 172.611 g/mol	logS: -1.94057	SlogP: 2.1073	Reactive groups: 0

Topological Properties
Globularity: 0.0370051	Sterimol/B1: 2.37381	Sterimol/B2: 2.37654	Sterimol/B3: 2.52427
Sterimol/B4: 7.13549	Sterimol/L: 9.51806

Surface and Volume Properties
Accessible surface: 357.402	Positive charged surface: 219.906	Negative charged surface: 137.495	Volume: 156.75
Hydrophobic surface: 298.176	Hydrophilic surface: 59.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.