MMsINC Database Search


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MMsINC code: MMs02704945

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₂

SMILES:

Clc1cc(cc(Cl)c1OCc1cc(ccc1)C)C=O

InChI:

InChI=1/C15H12Cl2O2/c1-10-3-2-4-11(5-10)9-19-15-13(16)6-12(8-18)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)=63.7724 kcal/mol

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

Topological Properties
Globularity: 0.0166485	Sterimol/B1: 2.3563	Sterimol/B2: 2.92378	Sterimol/B3: 2.97222
Sterimol/B4: 6.54386	Sterimol/L: 15.2896

Surface and Volume Properties
Accessible surface: 502.406	Positive charged surface: 234.875	Negative charged surface: 267.53	Volume: 263
Hydrophobic surface: 428.307	Hydrophilic surface: 74.099

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.