MMsINC Database Search


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MMsINC code: MMs02461405

Type: Neutral
Formula: C₁₀H₇ClO₂

SMILES:

ClC1OC(=O)C(=C1)c1ccccc1

InChI:

InChI=1/C10H7ClO2/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7/h1-6,9H/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9423 kcal/mol

Physical Properties
Molecular Weight: 194.617 g/mol	logS: -3.07687	SlogP: 2.6116	Reactive groups: 0

Topological Properties
Globularity: 0.0983222	Sterimol/B1: 3.44844	Sterimol/B2: 3.54	Sterimol/B3: 3.62203
Sterimol/B4: 3.83743	Sterimol/L: 12.0109

Surface and Volume Properties
Accessible surface: 378.785	Positive charged surface: 163.287	Negative charged surface: 215.498	Volume: 172.75
Hydrophobic surface: 226.811	Hydrophilic surface: 151.974

Pharmacophoric Properties
Hydrogen bond donors: 0	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.