MMsINC Database Search


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MMsINC code: MMs00275566

Type: Neutral
Formula: C₂₁H₁₄Cl₂O₄

SMILES:

Clc1ccccc1C(Oc1cc(cc(OC(=O)c2ccccc2Cl)c1)C)=O

InChI:

InChI=1/C21H14Cl2O4/c1-13-10-14(26-20(24)16-6-2-4-8-18(16)22)12-15(11-13)27-21(25)17-7-3-5-9-19(17)23/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.78 kcal/mol

Physical Properties
Molecular Weight: 401.245 g/mol	logS: -7.5555	SlogP: 5.74022	Reactive groups: 0

Topological Properties
Globularity: 0.0635453	Sterimol/B1: 1.969	Sterimol/B2: 4.6698	Sterimol/B3: 4.67756
Sterimol/B4: 8.49519	Sterimol/L: 18.6595

Surface and Volume Properties
Accessible surface: 651.027	Positive charged surface: 307.408	Negative charged surface: 343.619	Volume: 351
Hydrophobic surface: 609.293	Hydrophilic surface: 41.734

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.