MMsINC Database Search


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MMsINC code: MMs01328523

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1ccc(cc1)C(OCC(=O)NCc1ccc(OC)cc1)=O

InChI:

InChI=1/C17H16BrNO4/c1-22-15-8-2-12(3-9-15)10-19-16(20)11-23-17(21)13-4-6-14(18)7-5-13/h2-9H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4834 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -4.84785	SlogP: 3.1973	Reactive groups: 0

Topological Properties
Globularity: 0.0296322	Sterimol/B1: 2.8896	Sterimol/B2: 2.90441	Sterimol/B3: 4.51846
Sterimol/B4: 4.7638	Sterimol/L: 21.9926

Surface and Volume Properties
Accessible surface: 626.233	Positive charged surface: 343.358	Negative charged surface: 282.876	Volume: 316.625
Hydrophobic surface: 520.668	Hydrophilic surface: 105.565

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.