MMsINC Database Search


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MMsINC code: MMs02718911

Type: Neutral
Formula: C₁₄H₁₁Br₂NO₂

SMILES:

Brc1ccc(Br)cc1C(=O)Nc1ccc(cc1O)C

InChI:

InChI=1/C14H11Br2NO2/c1-8-2-5-12(13(18)6-8)17-14(19)10-7-9(15)3-4-11(10)16/h2-7,18H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0342 kcal/mol

Physical Properties
Molecular Weight: 385.055 g/mol	logS: -5.64762	SlogP: 4.47792	Reactive groups: 0

Topological Properties
Globularity: 0.0181454	Sterimol/B1: 2.90177	Sterimol/B2: 3.1016	Sterimol/B3: 4.82641
Sterimol/B4: 5.39115	Sterimol/L: 15.1692

Surface and Volume Properties
Accessible surface: 525.658	Positive charged surface: 214.141	Negative charged surface: 311.517	Volume: 275.25
Hydrophobic surface: 458.548	Hydrophilic surface: 67.11

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.