MMsINC Database Search


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MMsINC code: MMs00003465

Type: Neutral
Formula: C₁₂H₁₁BrClNO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0075 kcal/mol

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

Topological Properties
Globularity: 0.012972	Sterimol/B1: 2.36674	Sterimol/B2: 2.51336	Sterimol/B3: 4.7282
Sterimol/B4: 5.01889	Sterimol/L: 15.1022

Surface and Volume Properties
Accessible surface: 479.076	Positive charged surface: 231.06	Negative charged surface: 242.858	Volume: 243.875
Hydrophobic surface: 385.263	Hydrophilic surface: 93.813

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.