MMsINC Database Search


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MMsINC code: MMs01928410

Type: Neutral
Formula: C₁₉H₁₄Cl₂O₅

SMILES:

Clc1cccc(Cl)c1\C=C/1\Oc2c(ccc(OC(C(OC)=O)C)c2)C\1=O

InChI:

InChI=1/C19H14Cl2O5/c1-10(19(23)24-2)25-11-6-7-12-16(8-11)26-17(18(12)22)9-13-14(20)4-3-5-15(13)21/h3-10H,1-2H3/b17-9-/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.891 kcal/mol

Physical Properties
Molecular Weight: 393.222 g/mol	logS: -6.80283	SlogP: 4.5499	Reactive groups: 1

Topological Properties
Globularity: 0.0450699	Sterimol/B1: 2.7597	Sterimol/B2: 4.73736	Sterimol/B3: 5.24445
Sterimol/B4: 5.78021	Sterimol/L: 18.6043

Surface and Volume Properties
Accessible surface: 617.707	Positive charged surface: 322.081	Negative charged surface: 295.626	Volume: 330.75
Hydrophobic surface: 505.454	Hydrophilic surface: 112.253

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.