MMsINC Database Search


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MMsINC code: MMs02236222

Type: Neutral
Formula: C₁₁H₁₄Br₂O

SMILES:

Brc1cc(ccc1OCCCCBr)C

InChI:

InChI=1/C11H14Br2O/c1-9-4-5-11(10(13)8-9)14-7-3-2-6-12/h4-5,8H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9157 kcal/mol

Physical Properties
Molecular Weight: 322.04 g/mol	logS: -4.49664	SlogP: 4.31142	Reactive groups: 1

Topological Properties
Globularity: 0.0212519	Sterimol/B1: 2.37696	Sterimol/B2: 2.51201	Sterimol/B3: 3.06724
Sterimol/B4: 6.16145	Sterimol/L: 15.833

Surface and Volume Properties
Accessible surface: 493.733	Positive charged surface: 232.088	Negative charged surface: 261.645	Volume: 241.75
Hydrophobic surface: 398.674	Hydrophilic surface: 95.059

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.