MMsINC Database Search


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MMsINC code: MMs02714871

Type: Neutral
Formula: C₂₁H₂₀BrClO₂

SMILES:

Brc1ccc(cc1)C(=O)CC(C1CCCCC1=O)c1ccc(Cl)cc1

InChI:

InChI=1/C21H20BrClO2/c22-16-9-5-15(6-10-16)21(25)13-19(14-7-11-17(23)12-8-14)18-3-1-2-4-20(18)24/h5-12,18-19H,1-4,13H2/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6223 kcal/mol

Physical Properties
Molecular Weight: 419.746 g/mol	logS: -6.13767	SlogP: 6.2184	Reactive groups: 0

Topological Properties
Globularity: 0.116979	Sterimol/B1: 2.53392	Sterimol/B2: 5.21652	Sterimol/B3: 5.34103
Sterimol/B4: 7.7671	Sterimol/L: 16.4006

Surface and Volume Properties
Accessible surface: 628.224	Positive charged surface: 302.653	Negative charged surface: 325.571	Volume: 358
Hydrophobic surface: 588.914	Hydrophilic surface: 39.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.