MMsINC Database Search


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MMsINC code: MMs02723884

Type: Neutral
Formula: C₁₇H₁₈BrNO₃

SMILES:

Brc1cc(OC)c(OC)cc1C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C17H18BrNO3/c1-11(19-17(20)12-7-5-4-6-8-12)13-9-15(21-2)16(22-3)10-14(13)18/h4-11H,1-3H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7951 kcal/mol

Physical Properties
Molecular Weight: 364.239 g/mol	logS: -4.81727	SlogP: 4.0528	Reactive groups: 0

Topological Properties
Globularity: 0.0681152	Sterimol/B1: 2.21181	Sterimol/B2: 3.31148	Sterimol/B3: 5.22349
Sterimol/B4: 7.92376	Sterimol/L: 16.4829

Surface and Volume Properties
Accessible surface: 569.891	Positive charged surface: 330.085	Negative charged surface: 239.806	Volume: 312.25
Hydrophobic surface: 502.037	Hydrophilic surface: 67.854

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.