MMsINC Database Search


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MMsINC code: MMs02318603

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₂

SMILES:

ClC1(Oc2c(cccc2)C(=O)C1Cl)c1ccccc1

InChI:

InChI=1/C15H10Cl2O2/c16-14-13(18)11-8-4-5-9-12(11)19-15(14,17)10-6-2-1-3-7-10/h1-9,14H/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7277 kcal/mol

Physical Properties
Molecular Weight: 293.149 g/mol	logS: -5.24343	SlogP: 4.6923	Reactive groups: 1

Topological Properties
Globularity: 0.0773989	Sterimol/B1: 3.43557	Sterimol/B2: 4.12027	Sterimol/B3: 4.31687
Sterimol/B4: 5.29799	Sterimol/L: 14.12

Surface and Volume Properties
Accessible surface: 468.295	Positive charged surface: 186.069	Negative charged surface: 282.226	Volume: 250.75
Hydrophobic surface: 337.304	Hydrophilic surface: 130.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.