MMsINC Database Search


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MMsINC code: MMs02945387

Type: Neutral
Formula: C₁₈H₁₅BrClNO₂

SMILES:

Brc1ccccc1OCCCOc1c2ncccc2c(Cl)cc1

InChI:

InChI=1/C18H15BrClNO2/c19-14-6-1-2-7-16(14)22-11-4-12-23-17-9-8-15(20)13-5-3-10-21-18(13)17/h1-3,5-10H,4,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9979 kcal/mol

Physical Properties
Molecular Weight: 392.68 g/mol	logS: -5.89497	SlogP: 5.4986	Reactive groups: 0

Topological Properties
Globularity: 0.00554644	Sterimol/B1: 2.36914	Sterimol/B2: 2.38658	Sterimol/B3: 3.56336
Sterimol/B4: 6.78014	Sterimol/L: 18.4265

Surface and Volume Properties
Accessible surface: 612.636	Positive charged surface: 304.419	Negative charged surface: 302.682	Volume: 323
Hydrophobic surface: 589.484	Hydrophilic surface: 23.152

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.