MMsINC Database Search


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MMsINC code: MMs01424672

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₅

SMILES:

Clc1cc(ccc1Cl)\C=C\C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C16H12Cl2O5/c1-21-16(20)14-6-4-11(23-14)9-22-15(19)7-3-10-2-5-12(17)13(18)8-10/h2-8H,9H2,1H3/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3751 kcal/mol

Physical Properties
Molecular Weight: 355.173 g/mol	logS: -5.79513	SlogP: 4.396	Reactive groups: 0

Topological Properties
Globularity: 0.0480738	Sterimol/B1: 2.46081	Sterimol/B2: 3.09526	Sterimol/B3: 5.11443
Sterimol/B4: 6.59755	Sterimol/L: 19.3536

Surface and Volume Properties
Accessible surface: 611.517	Positive charged surface: 290.799	Negative charged surface: 320.717	Volume: 302
Hydrophobic surface: 503.096	Hydrophilic surface: 108.421

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.