MMsINC Database Search


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MMsINC code: MMs02994720

Type: Neutral
Formula: C₁₁H₁₄BrClO

SMILES:

Brc1cc(CC(Cl)(C)C)c(OC)cc1

InChI:

InChI=1/C11H14BrClO/c1-11(2,13)7-8-6-9(12)4-5-10(8)14-3/h4-6H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9948 kcal/mol

Physical Properties
Molecular Weight: 277.589 g/mol	logS: -3.98038	SlogP: 4.43747	Reactive groups: 0

Topological Properties
Globularity: 0.129272	Sterimol/B1: 2.37364	Sterimol/B2: 4.14456	Sterimol/B3: 5.4297
Sterimol/B4: 6.0474	Sterimol/L: 10.5441

Surface and Volume Properties
Accessible surface: 433.804	Positive charged surface: 224.655	Negative charged surface: 209.149	Volume: 227.875
Hydrophobic surface: 361.058	Hydrophilic surface: 72.746

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.