MMsINC Database Search


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MMsINC code: MMs02295652

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₂

SMILES:

Clc1c2c(ccc1)C(O)(c1c(cccc1Cl)C2(O)C)C

InChI:

InChI=1/C16H14Cl2O2/c1-15(19)9-5-3-8-12(18)14(9)16(2,20)10-6-4-7-11(17)13(10)15/h3-8,19-20H,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.705 kcal/mol

Physical Properties
Molecular Weight: 309.192 g/mol	logS: -4.94022	SlogP: 4.4414	Reactive groups: 0

Topological Properties
Globularity: 0.208959	Sterimol/B1: 2.07458	Sterimol/B2: 3.33097	Sterimol/B3: 4.51306
Sterimol/B4: 6.95	Sterimol/L: 11.9686

Surface and Volume Properties
Accessible surface: 457.838	Positive charged surface: 208.247	Negative charged surface: 249.591	Volume: 268.375
Hydrophobic surface: 373.078	Hydrophilic surface: 84.76

Pharmacophoric Properties
Hydrogen bond donors: 2	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.