MMsINC Database Search


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MMsINC code: MMs02738209

Type: Neutral
Formula: C₁₇H₁₆BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C17H16BrNO3/c1-22-17(21)15(11-12-5-3-2-4-6-12)19-16(20)13-7-9-14(18)10-8-13/h2-10,15H,11H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8583 kcal/mol

Physical Properties
Molecular Weight: 362.223 g/mol	logS: -4.85894	SlogP: 2.96317	Reactive groups: 0

Topological Properties
Globularity: 0.139411	Sterimol/B1: 2.13598	Sterimol/B2: 3.40211	Sterimol/B3: 3.99405
Sterimol/B4: 10.7135	Sterimol/L: 14.9647

Surface and Volume Properties
Accessible surface: 582.092	Positive charged surface: 295.353	Negative charged surface: 286.739	Volume: 308.25
Hydrophobic surface: 520.5	Hydrophilic surface: 61.592

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.