MMsINC Database Search


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MMsINC code: MMs00012822

Type: Neutral
Formula: C₁₀H₁₁ClO₂

SMILES:

ClC(C(OCC)=O)c1ccccc1

InChI:

InChI=1/C10H11ClO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.092 kcal/mol

Physical Properties
Molecular Weight: 198.649 g/mol	logS: -2.8591	SlogP: 2.6251	Reactive groups: 0

Topological Properties
Globularity: 0.1002	Sterimol/B1: 2.54941	Sterimol/B2: 3.25265	Sterimol/B3: 4.01639
Sterimol/B4: 5.30986	Sterimol/L: 12.9197

Surface and Volume Properties
Accessible surface: 409.006	Positive charged surface: 219.951	Negative charged surface: 189.055	Volume: 188.375
Hydrophobic surface: 295.573	Hydrophilic surface: 113.433

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.