MMsINC Database Search


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MMsINC code: MMs02344701

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₄

SMILES:

Clc1cc(C(OC)=O)c(cc1)-c1ccc(Cl)cc1C(OC)=O

InChI:

InChI=1/C16H12Cl2O4/c1-21-15(19)13-7-9(17)3-5-11(13)12-6-4-10(18)8-14(12)16(20)22-2/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.026 kcal/mol

Physical Properties
Molecular Weight: 339.174 g/mol	logS: -6.0433	SlogP: 4.2336	Reactive groups: 0

Topological Properties
Globularity: 0.477185	Sterimol/B1: 2.21077	Sterimol/B2: 2.3418	Sterimol/B3: 7.30739
Sterimol/B4: 7.42007	Sterimol/L: 14.4572

Surface and Volume Properties
Accessible surface: 534.553	Positive charged surface: 297.017	Negative charged surface: 236.417	Volume: 282.5
Hydrophobic surface: 501.29	Hydrophilic surface: 33.263

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.