MMsINC Database Search


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MMsINC code: MMs01926286

Type: Neutral
Formula: C₁₈H₁₂Cl₂O₅

SMILES:

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

InChI:

InChI=1/C18H12Cl2O5/c1-23-17(21)9-24-12-4-5-13-15(8-12)25-16(18(13)22)6-10-2-3-11(19)7-14(10)20/h2-8H,9H2,1H3/b16-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.82 kcal/mol

Physical Properties
Molecular Weight: 379.195 g/mol	logS: -6.47562	SlogP: 4.1614	Reactive groups: 1

Topological Properties
Globularity: 0.00559433	Sterimol/B1: 2.44333	Sterimol/B2: 2.49354	Sterimol/B3: 4.37863
Sterimol/B4: 6.86315	Sterimol/L: 19.4518

Surface and Volume Properties
Accessible surface: 611.712	Positive charged surface: 300.989	Negative charged surface: 310.724	Volume: 316.5
Hydrophobic surface: 509.372	Hydrophilic surface: 102.34

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.