MMsINC Database Search


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MMsINC code: MMs00482040

Type: Neutral
Formula: C₁₀H₇BrClNO₂

SMILES:

Brc1ccc2[nH]cc(OC(=O)C)c2c1Cl

InChI:

InChI=1/C10H7BrClNO2/c1-5(14)15-8-4-13-7-3-2-6(11)10(12)9(7)8/h2-4,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4071 kcal/mol

Physical Properties
Molecular Weight: 288.528 g/mol	logS: -3.85298	SlogP: 3.5091	Reactive groups: 0

Topological Properties
Globularity: 0.008979	Sterimol/B1: 2.22458	Sterimol/B2: 2.52908	Sterimol/B3: 4.61416
Sterimol/B4: 5.05335	Sterimol/L: 12.5898

Surface and Volume Properties
Accessible surface: 416.772	Positive charged surface: 171.252	Negative charged surface: 240.444	Volume: 208.625
Hydrophobic surface: 333.336	Hydrophilic surface: 83.436

Pharmacophoric Properties
Hydrogen bond donors: 1	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.