MMsINC Database Search


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MMsINC code: MMs02579352

Type: Neutral
Formula: C₂₀H₁₀Cl₂O₄

SMILES:

Clc1cc(Cl)cc2c1OC(=CC2=O)c1c2c(ccc1)cccc2C(O)=O

InChI:

InChI=1/C20H10Cl2O4/c21-11-7-14-16(23)9-17(26-19(14)15(22)8-11)12-5-1-3-10-4-2-6-13(18(10)12)20(24)25/h1-9H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.891 kcal/mol

Physical Properties
Molecular Weight: 385.202 g/mol	logS: -7.86435	SlogP: 5.461	Reactive groups: 1

Topological Properties
Globularity: 0.0974781	Sterimol/B1: 2.4098	Sterimol/B2: 3.74446	Sterimol/B3: 4.72737
Sterimol/B4: 7.08952	Sterimol/L: 15.6203

Surface and Volume Properties
Accessible surface: 535.198	Positive charged surface: 210.993	Negative charged surface: 314.197	Volume: 315.625
Hydrophobic surface: 455.135	Hydrophilic surface: 80.063

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02579353
OTAVA-ZINC01993789