MMsINC Database Search


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MMsINC code: MMs01935045

Type: Neutral
Formula: C₁₉H₁₄Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1\C=C/1\Oc2c(ccc(OC(C(OC)=O)C)c2)C\1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.822 kcal/mol

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

Topological Properties
Globularity: 0.0223463	Sterimol/B1: 2.3222	Sterimol/B2: 4.52044	Sterimol/B3: 4.55048
Sterimol/B4: 6.56417	Sterimol/L: 19.2244

Surface and Volume Properties
Accessible surface: 633.692	Positive charged surface: 314.917	Negative charged surface: 318.775	Volume: 332
Hydrophobic surface: 523.939	Hydrophilic surface: 109.753

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.