MMsINC Database Search


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MMsINC code: MMs01925630

Type: Neutral
Formula: C₁₉H₁₄Cl₂O₅

SMILES:

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

InChI:

InChI=1/C19H14Cl2O5/c1-2-24-18(22)10-25-11-6-7-12-16(8-11)26-17(19(12)23)9-13-14(20)4-3-5-15(13)21/h3-9H,2,10H2,1H3/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.173 kcal/mol

Physical Properties
Molecular Weight: 393.222 g/mol	logS: -6.80283	SlogP: 4.5515	Reactive groups: 1

Topological Properties
Globularity: 0.0197896	Sterimol/B1: 3.81449	Sterimol/B2: 4.16272	Sterimol/B3: 4.26978
Sterimol/B4: 6.0331	Sterimol/L: 20.0329

Surface and Volume Properties
Accessible surface: 641.766	Positive charged surface: 330.187	Negative charged surface: 311.579	Volume: 333.625
Hydrophobic surface: 521.765	Hydrophilic surface: 120.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.