MMsINC Database Search


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MMsINC code: MMs02723880

Type: Neutral
Formula: C₁₈H₁₈BrNO₃

SMILES:

Brc1cc2OCCOc2cc1C(NC(=O)Cc1ccccc1)C

InChI:

InChI=1/C18H18BrNO3/c1-12(20-18(21)9-13-5-3-2-4-6-13)14-10-16-17(11-15(14)19)23-8-7-22-16/h2-6,10-12H,7-9H2,1H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1926 kcal/mol

Physical Properties
Molecular Weight: 376.25 g/mol	logS: -5.02758	SlogP: 3.73567	Reactive groups: 0

Topological Properties
Globularity: 0.0685765	Sterimol/B1: 2.39468	Sterimol/B2: 2.96033	Sterimol/B3: 5.30414
Sterimol/B4: 6.72828	Sterimol/L: 17.8825

Surface and Volume Properties
Accessible surface: 591.306	Positive charged surface: 344.985	Negative charged surface: 246.32	Volume: 319.875
Hydrophobic surface: 523.704	Hydrophilic surface: 67.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.