MMsINC Database Search


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MMsINC code: MMs02864249

Type: Neutral
Formula: C₁₆H₁₆Cl₂O

SMILES:

Clc1ccccc1C(O)(C(C)C)c1ccc(Cl)cc1

InChI:

InChI=1/C16H16Cl2O/c1-11(2)16(19,12-7-9-13(17)10-8-12)14-5-3-4-6-15(14)18/h3-11,19H,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.118 kcal/mol

Physical Properties
Molecular Weight: 295.209 g/mol	logS: -5.12313	SlogP: 5.1968	Reactive groups: 0

Topological Properties
Globularity: 0.257042	Sterimol/B1: 2.59097	Sterimol/B2: 3.01856	Sterimol/B3: 4.38904
Sterimol/B4: 7.19959	Sterimol/L: 13.2022

Surface and Volume Properties
Accessible surface: 476.146	Positive charged surface: 224.42	Negative charged surface: 251.726	Volume: 272
Hydrophobic surface: 427.121	Hydrophilic surface: 49.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.