MMsINC Database Search


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MMsINC code: MMs03322063

Type: Neutral
Formula: C₁₄H₁₁ClO₂

SMILES:

ClCC(=O)c1cc(ccc1O)-c1ccccc1

InChI:

InChI=1/C14H11ClO2/c15-9-14(17)12-8-11(6-7-13(12)16)10-4-2-1-3-5-10/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7087 kcal/mol

Physical Properties
Molecular Weight: 246.693 g/mol	logS: -4.5195	SlogP: 3.4807	Reactive groups: 1

Topological Properties
Globularity: 0.00918222	Sterimol/B1: 2.31443	Sterimol/B2: 2.4351	Sterimol/B3: 4.41725
Sterimol/B4: 5.78281	Sterimol/L: 13.3412

Surface and Volume Properties
Accessible surface: 451.332	Positive charged surface: 199.862	Negative charged surface: 240.398	Volume: 229.375
Hydrophobic surface: 309.538	Hydrophilic surface: 141.794

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.