MMsINC Database Search


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MMsINC code: MMs02693749

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OC(C(Oc1ccc(OC)cc1)=O)C

InChI:

InChI=1/C16H14Cl2O4/c1-10(21-15-8-3-11(17)9-14(15)18)16(19)22-13-6-4-12(20-2)5-7-13/h3-10H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6963 kcal/mol

Physical Properties
Molecular Weight: 341.19 g/mol	logS: -5.42193	SlogP: 4.3749	Reactive groups: 0

Topological Properties
Globularity: 0.0592519	Sterimol/B1: 2.02285	Sterimol/B2: 3.56372	Sterimol/B3: 4.9041
Sterimol/B4: 5.7459	Sterimol/L: 19.2332

Surface and Volume Properties
Accessible surface: 574.047	Positive charged surface: 285.261	Negative charged surface: 288.786	Volume: 294.25
Hydrophobic surface: 511.971	Hydrophilic surface: 62.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.