MMsINC Database Search


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MMsINC code: MMs00014602

Type: Neutral
Formula: C₁₂H₁₁BrClNO₂

SMILES:

Brc1cc2c([nH]cc2OC(=O)CCC)cc1Cl

InChI:

InChI=1/C12H11BrClNO2/c1-2-3-12(16)17-11-6-15-10-5-9(14)8(13)4-7(10)11/h4-6,15H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3871 kcal/mol

Physical Properties
Molecular Weight: 316.582 g/mol	logS: -4.56997	SlogP: 4.2893	Reactive groups: 0

Topological Properties
Globularity: 0.0126671	Sterimol/B1: 2.36419	Sterimol/B2: 2.51726	Sterimol/B3: 4.74827
Sterimol/B4: 4.99736	Sterimol/L: 16.3101

Surface and Volume Properties
Accessible surface: 491.499	Positive charged surface: 228.669	Negative charged surface: 256.348	Volume: 243
Hydrophobic surface: 391.136	Hydrophilic surface: 100.363

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.