MMsINC Database Search


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MMsINC code: MMs02375469

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₂

SMILES:

Clc1cc(Cl)cc(-c2ccccc2)c1OC(=O)CC

InChI:

InChI=1/C15H12Cl2O2/c1-2-14(18)19-15-12(8-11(16)9-13(15)17)10-6-4-3-5-7-10/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4445 kcal/mol

Physical Properties
Molecular Weight: 295.165 g/mol	logS: -5.83513	SlogP: 4.9758	Reactive groups: 0

Topological Properties
Globularity: 0.0891803	Sterimol/B1: 2.6863	Sterimol/B2: 3.72723	Sterimol/B3: 4.89852
Sterimol/B4: 7.24102	Sterimol/L: 13.3093

Surface and Volume Properties
Accessible surface: 483.448	Positive charged surface: 204.322	Negative charged surface: 275.085	Volume: 259.375
Hydrophobic surface: 440.818	Hydrophilic surface: 42.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.