MMsINC Database Search


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MMsINC code: MMs02248891

Type: Neutral
Formula: C₈H₇BrClNO

SMILES:

BrNC(=O)C(Cl)c1ccccc1

InChI:

InChI=1/C8H7BrClNO/c9-11-8(12)7(10)6-4-2-1-3-5-6/h1-5,7H,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4228 kcal/mol

Physical Properties
Molecular Weight: 248.507 g/mol	logS: -3.50174	SlogP: 2.4881	Reactive groups: 0

Topological Properties
Globularity: 0.129232	Sterimol/B1: 3.59284	Sterimol/B2: 3.59759	Sterimol/B3: 3.81697
Sterimol/B4: 4.88692	Sterimol/L: 11.8707

Surface and Volume Properties
Accessible surface: 394.393	Positive charged surface: 228.621	Negative charged surface: 165.773	Volume: 181.625
Hydrophobic surface: 290.321	Hydrophilic surface: 104.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.