MMsINC Database Search


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MMsINC code: MMs02462531

Type: Neutral
Formula: C₂₀H₁₂Cl₂O₂

SMILES:

Clc1c2c(ccc1)C(O)(c1c(C2=O)c(Cl)ccc1)c1ccccc1

InChI:

InChI=1/C20H12Cl2O2/c21-15-10-4-8-13-17(15)19(23)18-14(9-5-11-16(18)22)20(13,24)12-6-2-1-3-7-12/h1-11,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.579 kcal/mol

Physical Properties
Molecular Weight: 355.22 g/mol	logS: -6.58759	SlogP: 5.1335	Reactive groups: 0

Topological Properties
Globularity: 0.29792	Sterimol/B1: 2.33146	Sterimol/B2: 2.82417	Sterimol/B3: 5.46507
Sterimol/B4: 9.93155	Sterimol/L: 12.1856

Surface and Volume Properties
Accessible surface: 524.122	Positive charged surface: 215.268	Negative charged surface: 308.854	Volume: 306.5
Hydrophobic surface: 486.44	Hydrophilic surface: 37.682

Pharmacophoric Properties
Hydrogen bond donors: 1	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.