MMsINC Database Search


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MMsINC code: MMs00182682

Type: Neutral
Formula: C₁₉H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1C(Oc1cc2OC(=O)C3=C(CCC3)c2cc1)=O

InChI:

InChI=1/C19H12Cl2O4/c20-10-4-6-15(16(21)8-10)19(23)24-11-5-7-13-12-2-1-3-14(12)18(22)25-17(13)9-11/h4-9H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.328 kcal/mol

Physical Properties
Molecular Weight: 375.207 g/mol	logS: -7.11417	SlogP: 5.0691	Reactive groups: 0

Topological Properties
Globularity: 0.0393159	Sterimol/B1: 2.41097	Sterimol/B2: 3.41426	Sterimol/B3: 4.29164
Sterimol/B4: 6.50798	Sterimol/L: 18.9656

Surface and Volume Properties
Accessible surface: 585.584	Positive charged surface: 276.192	Negative charged surface: 309.392	Volume: 312.625
Hydrophobic surface: 503.718	Hydrophilic surface: 81.866

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.