MMsINC Database Search


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MMsINC code: MMs03267857

Type: Neutral
Formula: C₁₀H₉ClO₂

SMILES:

Clc1cc(\C=C\C(=O)C)c(O)cc1

InChI:

InChI=1/C10H9ClO2/c1-7(12)2-3-8-6-9(11)4-5-10(8)13/h2-6,13H,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9314 kcal/mol

Physical Properties
Molecular Weight: 196.633 g/mol	logS: -2.57531	SlogP: 2.6478	Reactive groups: 1

Topological Properties
Globularity: 0.0120717	Sterimol/B1: 2.14318	Sterimol/B2: 2.49656	Sterimol/B3: 4.67945
Sterimol/B4: 4.95019	Sterimol/L: 12.2985

Surface and Volume Properties
Accessible surface: 391.349	Positive charged surface: 177.882	Negative charged surface: 213.468	Volume: 179.5
Hydrophobic surface: 306.679	Hydrophilic surface: 84.67

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.