MMsINC Database Search


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MMsINC code: MMs00690014

Type: Neutral
Formula: C₁₈H₁₄BrNO₃

SMILES:

Brc1ccc(cc1)C1NC(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C18H14BrNO3/c1-10-2-4-12(5-3-10)16(21)14-15(20-18(23)17(14)22)11-6-8-13(19)9-7-11/h2-9,14-15H,1H3,(H,20,23)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9536 kcal/mol

Physical Properties
Molecular Weight: 372.218 g/mol	logS: -5.43124	SlogP: 3.09212	Reactive groups: 0

Topological Properties
Globularity: 0.129057	Sterimol/B1: 2.94657	Sterimol/B2: 4.46104	Sterimol/B3: 4.86012
Sterimol/B4: 6.92555	Sterimol/L: 15.4239

Surface and Volume Properties
Accessible surface: 567.269	Positive charged surface: 241.282	Negative charged surface: 325.987	Volume: 307.625
Hydrophobic surface: 429.758	Hydrophilic surface: 137.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00690016
CHEMBRIDGE-ZINC01219372