MMsINC Database Search


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MMsINC code: MMs03071286

Type: Neutral
Formula: C₁₈H₁₄BrNO₂

SMILES:

Brc1c2nc(cc(c2ccc1)C(O)=O)-c1cc(C)c(cc1)C

InChI:

InChI=1/C18H14BrNO2/c1-10-6-7-12(8-11(10)2)16-9-14(18(21)22)13-4-3-5-15(19)17(13)20-16/h3-9H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3712 kcal/mol

Physical Properties
Molecular Weight: 356.219 g/mol	logS: -6.37623	SlogP: 4.97934	Reactive groups: 0

Topological Properties
Globularity: 0.00690758	Sterimol/B1: 2.20554	Sterimol/B2: 2.51326	Sterimol/B3: 5.21469
Sterimol/B4: 6.73367	Sterimol/L: 14.9096

Surface and Volume Properties
Accessible surface: 535.111	Positive charged surface: 246.91	Negative charged surface: 278.159	Volume: 298.5
Hydrophobic surface: 431.092	Hydrophilic surface: 104.019

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03071287
PUBCHEM-ZINC03756637