MMsINC Database Search


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MMsINC code: MMs02548384

Type: Neutral
Formula: C₁₃H₇BrCl₂O

SMILES:

Brc1ccc(cc1)C(=O)c1cc(Cl)cc(Cl)c1

InChI:

InChI=1/C13H7BrCl2O/c14-10-3-1-8(2-4-10)13(17)9-5-11(15)7-12(16)6-9/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1431 kcal/mol

Physical Properties
Molecular Weight: 330.008 g/mol	logS: -6.01666	SlogP: 4.9869	Reactive groups: 0

Topological Properties
Globularity: 0.032942	Sterimol/B1: 2.53126	Sterimol/B2: 2.98399	Sterimol/B3: 3.14705
Sterimol/B4: 6.53975	Sterimol/L: 14.8356

Surface and Volume Properties
Accessible surface: 478.817	Positive charged surface: 127.441	Negative charged surface: 351.377	Volume: 246.625
Hydrophobic surface: 443.883	Hydrophilic surface: 34.934

Pharmacophoric Properties
Hydrogen bond donors: 0	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.