MMsINC Database Search


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MMsINC code: MMs02266669

Type: Neutral
Formula: C₉H₉ClO

SMILES:

Clc1ccc(cc1)\C=C\CO

InChI:

InChI=1/C9H9ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6,11H,7H2/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6122 kcal/mol

Physical Properties
Molecular Weight: 168.623 g/mol	logS: -2.39601	SlogP: 2.3455	Reactive groups: 0

Topological Properties
Globularity: 0.0169591	Sterimol/B1: 2.45951	Sterimol/B2: 2.52517	Sterimol/B3: 2.71812
Sterimol/B4: 5.19508	Sterimol/L: 13.2123

Surface and Volume Properties
Accessible surface: 366.105	Positive charged surface: 182.324	Negative charged surface: 183.781	Volume: 162.5
Hydrophobic surface: 288.082	Hydrophilic surface: 78.023

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