MMsINC Database Search


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MMsINC code: MMs01300180

Type: Neutral
Formula: C₁₇H₁₈BrNO₃

SMILES:

Brc1ccc(OCC(=O)NCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C17H18BrNO3/c1-21-15-6-2-13(3-7-15)10-11-19-17(20)12-22-16-8-4-14(18)5-9-16/h2-9H,10-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1107 kcal/mol

Physical Properties
Molecular Weight: 364.239 g/mol	logS: -4.57797	SlogP: 3.19537	Reactive groups: 0

Topological Properties
Globularity: 0.0298757	Sterimol/B1: 2.91599	Sterimol/B2: 3.014	Sterimol/B3: 4.34059
Sterimol/B4: 4.71303	Sterimol/L: 22.1859

Surface and Volume Properties
Accessible surface: 620.242	Positive charged surface: 354.215	Negative charged surface: 266.028	Volume: 312.25
Hydrophobic surface: 547.956	Hydrophilic surface: 72.286

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

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Ions/Tautomers related molecules: no related molecules available.