MMsINC Database Search


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MMsINC code: MMs00079983

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1C(Oc1ccc(cc1)C(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4907 kcal/mol

Physical Properties
Molecular Weight: 309.192 g/mol	logS: -6.47188	SlogP: 5.336	Reactive groups: 0

Topological Properties
Globularity: 0.048407	Sterimol/B1: 2.70037	Sterimol/B2: 3.40071	Sterimol/B3: 3.59987
Sterimol/B4: 5.94832	Sterimol/L: 17.6422

Surface and Volume Properties
Accessible surface: 540.104	Positive charged surface: 256.721	Negative charged surface: 283.383	Volume: 279.125
Hydrophobic surface: 481.575	Hydrophilic surface: 58.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.