MMsINC Database Search


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MMsINC code: MMs00696002

Type: Neutral
Formula: C₂₂H₁₂BrClO₄

SMILES:

Brc1cc(ccc1)C(Oc1cc2OC=C(c3ccccc3Cl)C(=O)c2cc1)=O

InChI:

InChI=1/C22H12BrClO4/c23-14-5-3-4-13(10-14)22(26)28-15-8-9-17-20(11-15)27-12-18(21(17)25)16-6-1-2-7-19(16)24/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.435 kcal/mol

Physical Properties
Molecular Weight: 455.691 g/mol	logS: -8.19802	SlogP: 5.9379	Reactive groups: 1

Topological Properties
Globularity: 0.0477097	Sterimol/B1: 3.10802	Sterimol/B2: 3.34901	Sterimol/B3: 4.56342
Sterimol/B4: 5.78077	Sterimol/L: 20.4857

Surface and Volume Properties
Accessible surface: 657.298	Positive charged surface: 264.245	Negative charged surface: 393.054	Volume: 363.875
Hydrophobic surface: 597.901	Hydrophilic surface: 59.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.