MMsINC Database Search


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MMsINC code: MMs00656170

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₂

SMILES:

Clc1cc(Cl)cc(C=O)c1OCc1ccccc1C

InChI:

InChI=1/C15H12Cl2O2/c1-10-4-2-3-5-11(10)9-19-15-12(8-18)6-13(16)7-14(15)17/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.769 kcal/mol

Physical Properties
Molecular Weight: 295.165 g/mol	logS: -5.15177	SlogP: 4.95972	Reactive groups: 1

Topological Properties
Globularity: 0.150041	Sterimol/B1: 2.14186	Sterimol/B2: 3.90626	Sterimol/B3: 5.72554
Sterimol/B4: 6.4028	Sterimol/L: 15.1999

Surface and Volume Properties
Accessible surface: 501.687	Positive charged surface: 217.765	Negative charged surface: 283.923	Volume: 261.25
Hydrophobic surface: 441.318	Hydrophilic surface: 60.369

Pharmacophoric Properties
Hydrogen bond donors: 0	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.