MMsINC Database Search


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MMsINC code: MMs02900720

Type: Neutral
Formula: C₁₈H₁₈BrNO₃

SMILES:

BrCC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1

InChI:

InChI=1/C18H18BrNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5825 kcal/mol

Physical Properties
Molecular Weight: 376.25 g/mol	logS: -4.86208	SlogP: 3.75447	Reactive groups: 1

Topological Properties
Globularity: 0.0724498	Sterimol/B1: 2.5272	Sterimol/B2: 3.28625	Sterimol/B3: 3.6618
Sterimol/B4: 11.2145	Sterimol/L: 14.6836

Surface and Volume Properties
Accessible surface: 624.574	Positive charged surface: 306.161	Negative charged surface: 318.413	Volume: 325.5
Hydrophobic surface: 461.165	Hydrophilic surface: 163.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.