MMsINC Database Search


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MMsINC code: MMs02216675

Type: Neutral
Formula: C₁₀H₁₁ClO

SMILES:

Clc1ccccc1C(O)CC=C

InChI:

InChI=1/C10H11ClO/c1-2-5-10(12)8-6-3-4-7-9(8)11/h2-4,6-7,10,12H,1,5H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3273 kcal/mol

Physical Properties
Molecular Weight: 182.65 g/mol	logS: -2.58179	SlogP: 3.045	Reactive groups: 0

Topological Properties
Globularity: 0.074996	Sterimol/B1: 2.15259	Sterimol/B2: 3.43652	Sterimol/B3: 3.79783
Sterimol/B4: 5.08732	Sterimol/L: 12.3871

Surface and Volume Properties
Accessible surface: 378.65	Positive charged surface: 181.985	Negative charged surface: 196.665	Volume: 178.5
Hydrophobic surface: 294.463	Hydrophilic surface: 84.187

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