MMsINC Database Search


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MMsINC code: MMs01352126

Type: Neutral
Formula: C₂₁H₁₄Cl₂O₃

SMILES:

Clc1cccc(Cl)c1CC(Oc1ccc(cc1)C(=O)c1ccccc1)=O

InChI:

InChI=1/C21H14Cl2O3/c22-18-7-4-8-19(23)17(18)13-20(24)26-16-11-9-15(10-12-16)21(25)14-5-2-1-3-6-14/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.16 kcal/mol

Physical Properties
Molecular Weight: 385.246 g/mol	logS: -7.1018	SlogP: 5.37247	Reactive groups: 0

Topological Properties
Globularity: 0.0686555	Sterimol/B1: 3.60667	Sterimol/B2: 3.72687	Sterimol/B3: 4.43987
Sterimol/B4: 5.51564	Sterimol/L: 18.1254

Surface and Volume Properties
Accessible surface: 613.391	Positive charged surface: 270.354	Negative charged surface: 343.036	Volume: 339.375
Hydrophobic surface: 556.183	Hydrophilic surface: 57.208

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.