MMsINC Database Search


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MMsINC code: MMs02370713

Type: Neutral
Formula: C₁₅H₁₄Cl₂O₂

SMILES:

Clc1cc(ccc1O)C(C)(C)c1cc(Cl)c(O)cc1

InChI:

InChI=1/C15H14Cl2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4522 kcal/mol

Physical Properties
Molecular Weight: 297.181 g/mol	logS: -5.27638	SlogP: 4.7305	Reactive groups: 0

Topological Properties
Globularity: 0.237545	Sterimol/B1: 2.11862	Sterimol/B2: 3.27843	Sterimol/B3: 5.44756
Sterimol/B4: 6.87442	Sterimol/L: 13.2783

Surface and Volume Properties
Accessible surface: 492.575	Positive charged surface: 232.617	Negative charged surface: 259.957	Volume: 262.375
Hydrophobic surface: 369.903	Hydrophilic surface: 122.672

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.