MMsINC Database Search


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MMsINC code: MMs02349944

Type: Ionized
Formula: C₁₅H₉Br₂O₂-

SMILES:

BrC1c2c(-c3c(cccc3)C1Br)cccc2C(=O)[O-]

InChI:

InChI=1/C15H10Br2O2/c16-13-10-5-2-1-4-8(10)9-6-3-7-11(15(18)19)12(9)14(13)17/h1-7,13-14H,(H,18,19)/p-1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5016 kcal/mol

Physical Properties
Molecular Weight: 381.043 g/mol	logS: -6.32413	SlogP: 3.7937	Reactive groups: 0

Topological Properties
Globularity: 0.0654468	Sterimol/B1: 3.51433	Sterimol/B2: 4.12711	Sterimol/B3: 4.79943
Sterimol/B4: 5.62597	Sterimol/L: 13.091

Surface and Volume Properties
Accessible surface: 470.851	Positive charged surface: 159.309	Negative charged surface: 309.412	Volume: 271.5
Hydrophobic surface: 252.984	Hydrophilic surface: 217.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02349943
NCID-ZINC01726224