MMsINC Database Search


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MMsINC code: MMs00672595

Type: Neutral
Formula: C₁₆H₁₂BrClO₄

SMILES:

Brc1cc(ccc1OC)C(OCC(=O)c1ccc(Cl)cc1)=O

InChI:

InChI=1/C16H12BrClO4/c1-21-15-7-4-11(8-13(15)17)16(20)22-9-14(19)10-2-5-12(18)6-3-10/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9619 kcal/mol

Physical Properties
Molecular Weight: 383.625 g/mol	logS: -5.74092	SlogP: 4.1508	Reactive groups: 0

Topological Properties
Globularity: 0.00405414	Sterimol/B1: 2.37428	Sterimol/B2: 2.37777	Sterimol/B3: 3.80889
Sterimol/B4: 5.48881	Sterimol/L: 20.0498

Surface and Volume Properties
Accessible surface: 583.16	Positive charged surface: 262.846	Negative charged surface: 320.314	Volume: 302.625
Hydrophobic surface: 509.086	Hydrophilic surface: 74.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.